ATOMIC DATA AND NUCLEAR DATA TABLES 14, 11-20 (1974)

ROTATION-VIBRATION LEVEL E N E R G I E S O F T H E

H Y D R O G E N AND D E U T E R I U M M O L E C U L E , I O N S -

GEOFFREY HUNTER, ANDREW W. YAU, and HUW O. PRITCHARD*

Centre for Research in Experimental Space Science, York University, Downsview, Ontario M3J .1P3, Canada.

Bound and quasi-bound rotation-vibration level energies, calculated in the adiabatic approxi~ mation,:are tabulated for H~" and D~-, together with the resonance widths of the less st.able quasi- bound states. Boufid levels for HD § calculated from a single adiabatic internuclear potential, are also listed, together with an estimate of their likely range ofvalidity. Expectatfon values for the internuclear separations are also presented, graphically.

* This work was supported by the National Research Council of Canada.

Copyright O 1974 by Academic Press, Inc. All rights of reproduction in any form reserved.

11 Atomic Data and Nuclear Data Tab/es, Vo/. 14, No. 1, July 1974

HUNTER, YAU AND PRITCHARD

CONTENTS

INTRODUCTION Level Energies for H~ and Dz + Molecule-Ions Level Energies for the HD § Molecule-Ion Other Expectation Values

TABLE I. Rotation-Vibration Level Energies for H + TABLE II. Rotation-Vibration Level Energies for D~- TABLE III. Approximate Rotation-Vibration Level: Energies for

States of HD + TABLE IV: lSOg Potentials for H~, D~-, and HD +

Bound

INTRODUCTION

Some years ago, in the process o f a thorough re- examination of the Born-Oppenheimer separation for three-particle systems 1,2,3 we calciaiated the positions of a few low-lying nonadiabatic rotation-vibration levels 3 for H~-, HD § and D~-. It was not known beforehand just how little difference there would be between the adi- abatic and nonadiabatic approximations and therefore the method of solution of the nuclear equation was designed to deal with the general nonadiabatic case: the method 3 was cumbersome, and suitable only for the lowest-lying rotation-vibration levels. Furthermore, since at that time the experimental vibrational fre- quency 4 of H~-was wrong by about 20-25 cm -1 and a small numerical (convergence) error occurred in two of the nonadiabatic calculations, s the unimportance of the nonadiabatic corrections did not become immediately apparent, as should have been the case. However, with the recent definitive experimental characterization of the H +, HD + and D~-molecules, 6,7,s,9 it has become appar- ent that rotation-vibration level energies calculated in the adiabatic approximation are accurate to within about 0.1 or 0.2 cm -1, at least for th/e two homonuclear species. With the increas!ng feasibility of making exper- iments with hydrogen molecule-ions and of producing the ions in specific rotation-vibration levels, the tables of level energies presented in this paper should be of considerable use in systematizing such experiments. Previously only partial listings of levels have been avail- able as follows: bound states of H~- for J = 0,2,4, and 7,1~ J = 0 to 8, la,12 J = 0 to 6; 13 bound states of HD + for J = 0 only; 14,15 and bound states of D~- for J = 0 only?O. 16

Level Energies for H~ and D + Molecule-Ions

The rotation-vibration energy levels of H + and D~- are shown in Tables I and II respectively, calculated from the adiabatic potential published by Gray, Hunter, and Pritchard. 3 Indicated in these tables are the max- imum heights (VMAX) ofthe rotational pseudo-potential barrier in the adiabatic approximation and the energies of all quasi-bound levels lying below these maxima. The level energies were calculated by the Numerov method lr,ls which has been thoroughly tested and found to be an efficient technique for the solution of one-dimensional Schrrdinger equations. 19,2~ Our own program is based on the listing supplied by LeRoy, 21 and in every calculation, step lengths were varied to ensure that each level is an eigenvalue of the adiabatic potential�9 to better than 0.01 cm -1 or, in the case of the wider resonances, satisfies the imposed boundary condi- tions to this accuracy. 21

Level Energies for HD + Molecule-Ion

Because HD + can dissociate into either H + + D or H + D +, with slightly differing dissociation energies (about 29.8 cm-1), it is not possible to determine the rotation-vibration spectrum by the solution of as ingle

�9 differential equation--rather a pair of coupled equa- tions must be used. 1,3 However, an analysis of the cou- pling between the 1SOg and 2po u states with our previ- ously computed nonadiabatic wavefunctions z2 reveals that the absolute positions of the lowest adiabatic vi- brational levels are correct with respect to the physical

Atomic Data and NuclecIr Data Tables, Vol. 14, No. 1, July 1974 1 2

ROTATION-VIBRATION LEVELS FOR H~ AND D +

dissociation limit (-0.49986381 hartrees) to better than 0.1 cm -1 if one uses the single adiabatic Isog HD + potential. This is so notwithstanding the actual limit of this potential, which is the arithmetic mean of the two possible values Exs(H)=--0.49972783 hartrees and Eas(D) = -0.49986381 hartrees. Comparison of rota- tion-vibration level energies calculated ifi this way with those calculated previously" by the correct procedure 3 confirms that the v = 0 states for.J = 0,I, and 2 are correctly reproduced to better than 0.1 cm -1, and show that the v = 3 states for these J values are a little less than 0.5 cm -1 too weakly bound; the absolute positions must become progressively worse as v increases, since the dissociation limit is too high by about 14.9 cm -1. Hence, in Table Ill, we reproduce only the values of the rotation-vibration energy levels for the bound states of HD +, calculated from the lS0g adiabatic potential, with the caveat that those less strongly bound than 10,000 cm -1 are subject to errors ranging from about 1 cm -~ at this energy to 15 cm -1 as the dissociation limit is approached; for this reason, no data on the quasi- bound states of HD § were obtained.

Other Expectation Vahtes

From time to time, the need will arise for other expectation values for these molecules. In the absence of a complete tabulation of the wavefunctions, the most useful quantity in the foreseeable future �9 is likely to be the expectation value of the internuclear separation. Since for applications where (R) is a useful substitute for knowledge of the wavefunctions, extreme accuracy will not be important, we present this information graphically in Figs. 1-3. To assist workers who do re- quire accurate expectation values for these three mole- cules, we have tabulated the level energies in the main tables to more decimal places than are physically meaningful, and in Table IV we tabulate in a more convenient form than before I the adiabatic potentials for H~- and D~ and the lsog adiabatic sh2gle potential for HD+: thus it will be a relatively simple matter to generate the required wavefunctions and expectation values by noniterative processes, lr,ls,19,2x

References

1. G. Hunter, B. F. Gray, and H. O. Pritchard, J. Chem. Phys. 45, 3806 (1966)

2. G. Hunter and H. O. Pritchard, J. Chem. Phys. 461 2146 (1967)

3. G . Hunter and H, O. Pritchard; J. Chem. Phys. 46, 2153 (1967)

4. G. Herzberg, Spectra of Diatomic Molecules (D. van Nostrand Co. Inc., New York, 1950)

5. P. G. Wilkinson and H. O. Pritchard, Can. J. Phys. 47, 2493 (1969)

6. G . Herzberg, Phys. Rev. Letters 23,. 1081 (1969) : r

�9 7. G. Herzberg and C. Jungen, J. Molecular Spectros- copy 41, 425 (1972)

8. S. Takezawa and Y. Tanaka, J. Chem. Phys. 56, 6125 (1972)

9. S. Takezawa, quoted in reference 16

10. S. Cohen, J. R. Hiskes, and R. J. Riddell, Phys. Rev. 119, 1025 (1960)

11. H. Wind, J. Chem. Phys. 43, 2956 (1965)

12. C. L. Beckel, B. D. Hanse n, and J. M. Peek, J. Chem. Phys. 53, 3681 (1970)

13. W. Kolos,' Acta Physica Acad. Sci. Hung. 27, 241 i

(1969)

14. S. Cohen, J. R. Hiskes, and R. J. Riddell, Lawrence Radiation Laboratory Report UCRL-9414 (1960)

15. D. M. Bishop and R. W. Wetmore, J.: Molecular Spectroscopy 46, 502 (1973)

16. D. M. Bishop and R. W. Wetmore, Mol. Phys. 26, 145 (1973); 27, 279 (1974)

17. R. W. Hamming, Numerical methods for scientistS and engineers (McGraw Hill, New York, 1962) p. 215

18. J. W. Cooley, Math. Computation 15, 363 (196.1)

19. J. K. Cashion, J. Chem. Phys. 39, 1872 (1963)

20. R. J. LeRoy, J. Chem..Phys. 54, 5433 (1971); also Eigenvahtes and certain expectation values for all

"bound and quasi-bound leuels o f ground-state H 2, HD and D 2. Report No. WIS-TCI-387, University of Wisconsin Theoretical Chemistry Institute, January 15th, 1971.

21. R. J. LeRoy, Computer programs for solving the radial Schrfdinger equation for bound states and the continuum. Report No . WIS-TCI-4299, Un!versity of Wisconsiri Theoretical Chemistry Institute, Janu: ary 20th, 1971

22. G. Hunter, unpublished

1 3 Atomic Data and Nuclear Data Tables, Vo[. 14, No. I, July |974

HUNTER, YAU AND PRITCItARD

I " " " ' ' : . " ~ i ' : / : ' : ' " " ! I ' " . . . . . . . i ' ' ' ' ' ' ' ' ' l " .

J

i,~ / /

I . . . . . . . . . I . . . . . . . . . I . . . . . . . . . I . . . . , . . . . I .

0 I 0 " 2 0 " " 3 0 ' " 4 0

R O T A T I O N A L O U A N T U M N U M B E R J"

Fig. 1. Expectation value for the internuclear separation for H~ as a function of J and v; the quasi-b0und states are distinguished from the bound states by breaks in the curves . Rma x is the separation corresponding to (VMAX).

~8

6

I 1.7.

2

" ' ? ' ' . . . . I . . . . . . . . . . | ' . - ' " ' . . . . I . . . . : . . . . I "

y ,,2o i . H D §

18

o

I . . . . ' , ' . . . ' [ I . . . . . . . . . I . . . . . . . . , 1 , ~ . ' , . . . . 1 ' . 0 I 0 . . 2 0 3 0 4 0

R O T A T I O N A L O U A N T U M N U M B E R ,3"

Fig. 2. Expectationvalue for the internuclear separation for the bound states of HD + as a function of J and o.

~8

~4

2

24

p~

Rmax

22

20

I . . . . . . . . . I , . " . . . . ' . . , I . . . . . . . . . I . . . . . . . . . I . . . . . . . . . I . . . ' ' . l , a l

0 1(:9 �9 20 30 40 50 . 60

ROTAT/O/VAL OUANTUM NUM~R ,Jr

Fig. 3. Expectation value for the internuclear separation for D~- as a function of J and v; the quasi-bound states are distinguished from the bound states by breaks in the curves. Rm~ , is the separation corresponding to (VMAX).

Atomic Data and Nuclear Data Tables, VoL 14, No. I , July 1974 1 4

ROTATION-VIBRATION LEVELS FOR H~" AND D~-

Explanation- of Tables

�9 Level energies calculated by methods described in the sections on Level Energies are presented as functions of o and J. All values are given in cm. a. (1 hartree corresponds to 219 474.72 cm-1.) More figures are giventhan are physically meaningful in order to make possible genera- tion of wave functions by noniterative processes as explained in the section on Other Expectation Values.

V

J

2986.61

VMAX

R

Vibrational quantum number �9 �9 . , ~ . .

Rotational quantum number

Underscore indicates resonance widt h ~0.1 cm -1 (actual widths are given in insets, denoted by F)

Height of rotational pseudo-potential barrier in cm -x.

Internuclear separation in a. u. (1 a. u. = 0.5292 A)

1 5 Atomic D~ta and Nuclear Data Tables, Vol. 14, No. 1, July 1974

HUNTER, YAU AND PRITCHARD

TABLE I Rotation-Vibration Level Energies for H~ (in cm-*)

V <0> <1> <2> . <3> <4> <5> <6> <7> <8> <VMAX>

0 - 2 1 3 7 9 . 1 7 - 1 9 i 8 1 . 8 5 - 1 7 1 2 3 . 7 6 : - 1 5 1 8 2 . 6 8 - 1 3 3 6 1 . 0 4 - 1 1 6 5 5 . 9 1 - 1 0 0 6 5 . 0 1 i - 3 5 8 6 . 5 9 - 7 2 1 9 . q 4 0 . 0 0 1 -21320.94 .19132.68 -17071.55 -15133.34 -13314.49 - I 1612 / I I -I0023.90 -8548.25 -7184.15 0.03 2 - 2 1 2 0 4 . 9 3 - 1 9 0 2 2 . 7 9 - 1 6 9 6 7 . 5 6 - 1 5 0 3 5 . 0 7 - 1 3 2 2 1 . 8 0 - I 1 5 2 4 . 8 8 - 9 9 4 2 . 0 5 - 8 4 7 1 . 7 1 -7112.91 0 . 2 6 3 -21032.07 "18859.04 ,16812.63-14888.69 -13083.74 -I1394.q7 -9820.16 i -8357.77 -7006.89 1.03 4 --20803.70 -18642.75 iI~607o99 -14695.36 u12901.45-I|223~ -9659.31" u8207.45-6861.08 6.24

5 --20521.56 ,18375.56 -16355.25 -14456.64 -12676.39 - 1 1 0 1 1 . 8 1 -9460.84 -8022.07 --6694.71' 1 1 . 6 1 6 -20187.75 -18059.48 716056.32 -14174.36 -12410.35 -I0761.69 -9226.41 -7803.20 -6491.62 19.17 7 - 1 9 8 0 4 . 6 7 - 1 7 6 9 6 . 8 2 - 1 5 7 1 3 . 4 1 - 1 3 8 5 0 . 6 4 - 1 2 1 0 5 . 3 5 - 1 0 4 7 5 . 0 6 - 8 9 5 7 . 9 0 - 7 5 5 2 . 6 8 - -6258 .88 28 .85 8 -19374.98 -17290.12 --15328.96 --13487.81 -11763~ -10154.08 -8657.40 --7272.52 -5999.07 40.91 9 --18901.54 -16842o13 --14905.59 -13088.40 - 1 1 3 8 7 . 6 4 -9801.09 -8327.15 -6964o89 -5714.12 55.46

10 -18387.37 -16355.7[ -14446.08 -12655.06 -10979.91 -9418.54 -7969.52 -6632.10 -5406.25 72.6& 11 . -17835.58 -15833.87. ,13953.26. u12190.52 -I0543~ -9008.97 --7586~ -6276.54 --5077.82 92.68 12 -172%9.37 -15279.64 --13430.08 =~1697.60 -10079.83 --8575.00 --7182.06 "-5900.66 -4731o23 115.70 13 -16631.92 -14696.09 -12879~ -11179.12 -9592.90 -8119.24 -6757~ -5506.96 -4368.92 141.87 14 - 1 5 9 8 6 . 4 2 - 1 4 0 8 6 . 2 5 - 1 2 3 0 4 . 3 0 - 1 0 6 3 7 . 8 8 . - 9 0 8 5 . 0 0 - 7 6 4 4 . 3 4 - 6 3 1 5 . 2 7 - 5 0 9 7 . 9 6 - 3 9 9 3 . 3 9 171.40

15 -15316.00 -13453.14 -11707.51 -10016.67 "8558.83 - 7 1 5 2 ; 9 0 -5855.53 -4676~ -3607.15 204.48 16 - 1 4 6 2 3 , 7 2 - 1 2 7 9 9 . 6 8 -11091.92 -9498.21 - 8 0 1 7 . 0 1 - 6 6 4 7 . 4 9 - 5 3 8 9 . 5 9 - 4 2 4 4 . 0 8 -3212.71 241 .29 17 --13912.55 - 1 2 1 2 8 . 7 3 - 1 0 4 6 0 . 2 6 - 8 9 0 5 . 1 6 - -7462.14 - 6 1 3 0 . 6 6 - 4 9 1 0 . 9 7 -3804o21 - 2 8 1 2 , 6 2 2R2.05 18 -13185.36 -I1443.06 -9815.21 - 9 3 0 0 . 1 1 -6896.75 ''5604.89 -4425.13 -3359.07 -2409.45 326.98 19 -12444.89 -10745.30 -9159o33 -7685.56 -6323.29 -5072.61 -3934.52 ~29|I.12 -2005.82 376.29

20 -11693.78 -10038.00 -8495.09 -7063.93 -5744.13 -4536.19 -3441.55 -2462.90 -1604.43 430.24 21 -10934.51 -9323.58 -7824o86 -6437.54 -5161.61 -3997.98 -2948.64 -2016.95 -1208.14 489.08 22 -10169.48 -8604.37 -7150.91 -5808.65 -4577.98 -3460.29 -2458.20 -1575.93 -820.01 553.07 23 -9400.93 -7882.56 -6475.42 -5179.43 -3995.45 -2925.42 -1972o71 -1142.64 -443.51 622.48 24 -8630.98 -7160.25 -5800.48 -4552.00 -3416.20 -2395.68 -1494.75 -720o12 -02.75 697.64

25 -7861.68 -6439.46 -5128.10 -3928.42 -2842.40 -1873.45 -I027.04 -311.88 256.90 778.85 26 --7094.92 - 5 7 2 2 . 0 9 -4460.24 --3310.74 -2276.25 -1361.20 -57Z.63 77.83 567.11 866.47 27 --6332.53 -5010.00 --3798.81 --2700.97 -1720.00 -851.62 -135.O4 443.23 828.19 960.88 28 - 5 5 7 6 . 2 4 - 4 3 0 4 . 9 7 - 3 1 4 5 . 6 9 - 2 1 0 1 . 1 8 ~ - 1 1 7 6 . 0 4 - 3 7 7 . 7 0 281.27 774,63 1062.48 29 -4827~ - 3 6 0 8 . 7 3 -2502.76 - 1 5 1 3 . 5 0 -646.96 86.97 670.02 1171.73

30 --4088.57 -2924*00 -1871.93 -940.21 -135.75 527.73 1019.43 1289.12 31 - -3360.36 -2249.51 --1255.20 --383.81 353.96 937.61 1415.19 32 - 2 6 4 4 . 6 3 - 1 5 9 0 . 0 0 - 6 5 4 . 7 1 L 5 2 . 7 5 817.29 1 3 0 1 . 6 3 1 5 5 0 . 5 8 33 -1942.93 -946,33 -72.8~ 665.81 1246,37 1695.99 ~4 -1256*B3 -32J~49 487.44 1150.23 1622.07 1852.22

35 -588.01 285.27 1022.60 1597.06 2020.23 36 61.75 868,24 1527.26 ~ 2201.17 37 690.40 1 4 2 4 . 8 6 1991.26 2396.69 38 1296.48 1955.54 2607.76 39 1874 .71 2436,36 2837.62

4 0 . 2421.04 3089 .44 41. 2986.61 3358.93

V < 9 > J

0 -5964.43 -4820.55 -3789.4A --2873. 15 --2074.56 --1397.70 --847.73 --431.11 -155.1 5 --23.8~ I --5931.30 --4790.II -3761.76 -2848.28 -2052.62 - 1 3 7 8 . 8 5 -832.20 -419.19 - 1 4 7 . 2 5 -20.47 2 ,. -5865.38 -4729.56 -3706.69 -2798.84 -2009.06 -1341.47 .-801.45 -395.67 -131.83 -14.13

< I 0 �9 < 11 > < 12 > < 13 > < 14 > < 15 > < 16 > ( 17 > < 18 > < VMAX >

25 641.17

-5.95

Resonance widths in cra -I

v l"

14 3.1 13 i.i 12 0.7 ii 0.9 IO i. 8 9 4.3 8 10.6 6 0.5 5 2.4 4 8.5 3 0 . i 2 0 .5 I 1.6 0 6 .9

3 -5167.30 -4839.52 -3624.35 -2725.45 -1944.47 -1286.18 -756.12 -361.26 -109.71 4 -5638.04 -4520.93 -3517.16 -2629.00 -1859.75 -1213.87 -697.16 -316.99 -82.12

5 -5418.81 -4~74.99 -3384,80 -2510.67 -1756.09 -1125.75 -625.84 -264.25 -50.83 6 - 5 2 9 1 . 1 3 - 4 2 0 3 . 1 6 - 3 2 2 9 . 2 0 - 2 3 7 1 . 8 8 - 1 6 3 4 . 9 0 - 1 0 2 3 . 2 9 - 5 4 3 . 7 0 - 2 0 4 . 8 3 - 1 8 . 3 1

�9 7 -5076.69 -4007.12 -3052.03 -2214.27 -1497.85 -908.22 -452~ -140.95 8 -4837~ - 3 7 8 8 . 7 5 - 2 8 5 5 . 1 3 - 2 0 3 9 , 7 0 - 1 3 4 6 . 8 5 -782~ - 3 5 4 . 8 6 - 7 5 . 4 2 9 - 4 5 7 5 . 3 7 - 3 5 5 0 . 0 6 - 2 6 4 0 . 5 2 - 1 8 5 0 . 2 1 - 1 1 8 3 . 9 9 - 6 4 8 . 4 8 - 2 5 2 . 9 6 - 1 2 . 0 3

10 - 4 2 9 2 . 7 5 - 3 2 9 3 . 2 4 - 2 4 1 0 , 3 7 - 1 6 4 8 . 0 2 - 1 0 1 1 . 5 9 - 5 0 8 . 6 0 - 1 5 0 . 0 6 11 ~3991~ -3320.5& -2166,99 -1435.48 -832.11 - 3 6 5 . 7 9 -50.07 12 -3675.05 -2734.42 -1912olg --1215.14 -648.52 -223.40 41.37 13" -334& .80 -2437 .2& - 1 6 5 9 . 3 2 - 9 8 9 . 7 1 - 4 6 3 . 7 4 - 8 5 . 5 3 J 14 - 3 0 0 3 . 5 7 - 2 1 3 1 . 6 4 - 1 3 3 2 . 2 5 - 7 6 2 . 1 3 --281.37 42 .25

15 15 -2653.92 -18Z0.18 -1111.40 -535.63 -105.66 149o23 17 16 - 2 2 9 8 . 4 1 - 1 5 0 5 . 6 1 - s - 3 1 3 . 9 1 5 7 . 6 6 19 17 --193q.72 - 1 1 9 0 . 7 9 - 5 7 3 . 7 7 - 1 0 1 . 3 ~ l g 8 . 2 7 21 18 -1580.56 -878.82 -314.12 95.99 23 19 -1223.82 -573.05 - 6 6 . 4 4 2 6 7 . 5 7 25

27

20 - 8 7 2 . 5 8 - 2 7 7 . 4 0 162.96 30 21 - 5 3 0 . 2 6 3 .32 362.47 32 22 - 200~ 262.36 34 23 110.57 4 8 6 , 3 5 35

37 24 396.60 39

41

0 . 0 0 0 . 0 3 0 . 2 6 1 . 0 3 6 . 2 4

11 .61 1 9 . 1 7 2 8 . 8 5 4 0 . 9 1 5 5 . 4 6

72 .66 92 .68

115.70 1~1.87 1 7 1 . 4 0

204 .48 241o29 282.05 326.98 3 7 6 . 2 9

430 .26 499o08 553 .07 622 .48 6 9 7 . 6 4

77~.85

See page 15 for Explanation of Tables

Atomic Dora and Nudear D~'a TabTes, %'ol. 14, No. 1, July 1974 16

R O T A T I O N - V I B R A T I O N L E V E L S F O R H ~ A N D D ~

V J

0 I 2 3 4

6 7 8 9

10 II 12 13 14

15 16 17

18 19

20 21 22 23 24

25 26 27 28 29

30 31 32 33 34

35 36 37, 38 39

40 41 42 43 44

45 46 47 48 49

50 51 52 53 54

55 56 57 58 59

TABLEII. Rotation-Vibration:LevelEnergies~rD~2(incm-* ) < o > < 1 > < 2 > < 3 > < 4 > < 5 > < 6 > < 7 > < 8 > < VMAX >

- 2 1 7 1 1 . 4 7 - 2 0 1 3 4 . 3 2 - 1 8 6 2 1 , 8 5 - 1 7 1 7 2 . 4 5 - 1 5 7 8 4 . 6 4 - 1 4 4 5 7 . 1 3 - 1 3 1 8 8 . 7 7 -I1978.59 - 1 0 8 2 5 . 7 6 - 2 1 6 8 2 ~ - 2 0 1 0 6 . 0 2 - 1 8 5 9 4 . 6 3 - 1 7 1 4 6 , 2 7 - 1 5 7 5 9 , 4 9 - 1 4 4 3 2 . 9 8 - 1 3 1 6 5 , 6 0 - 1 1 9 5 6 ~ - 1 0 8 0 4 . 5 2 -21623.42 -20049.55 -18540.29 -17094.02 -15709.27 -14384.76 -13119.36 -11912.08 -I0762.13 - 2 1 5 3 5 . 7 1 - 1 9 9 6 5 . 1 2 - 1 8 4 5 9 ~ - 1 7 0 1 5 . 9 1 - 1 5 6 3 4 . 2 2 - 1 4 3 1 2 . 7 0 - 1 3 0 5 0 . 2 4 - 1 1 8 4 5 . 8 6 - I 0 6 9 8 . 7 7 -21419.31 -19853.08 -18351.26 -16912~ -15534o62 -14217~ -12958.53 -11758.01 -10614.73

-21274.67-19713.86 -18217.32 - 1 6 7 8 3 . 4 7 -15410.88 -14098.30 - 1 2 8 4 4 . 6 1 - 1 1 6 4 8 . 8 9 -I0510.36 - 2 1 1 0 2 . 3 5 - 1 9 5 4 8 , 0 0 - 1 8 0 5 7 ~ - 1 6 6 3 0 , 0 7 - 1 5 2 6 3 , 5 1 - 1 3 9 5 6 , 8 3 - 1 2 7 0 8 , 9 6 -11518.97 - 1 0 3 8 6 . 1 0 - 2 0 9 0 3 . 0 0 - - 1 9 3 5 6 . 1 4 - 1 7 8 7 3 . 2 1 - 1 6 4 5 2 , 6 5 - 1 5 0 9 3 . 0 7 - 1 3 7 9 3 o 2 5 - 1 2 5 5 2 , 1 2 , 1 1 3 6 8 ~ - 1 0 2 4 2 , 4 7 - 2 0 6 7 7 . 3 5 -19138.99 - 1 7 6 6 4 . 3 4 - -16251.88 - 1 4 9 0 0 . 2 2 -13608.18 -12374.70 711198.90 - 1 0 0 8 0 . 0 6 - 2 0 4 2 6 . 2 5 - 1 8 8 9 7 . 3 6 - -17431.95 - 1 6 0 2 8 . 5 1 - 1 4 6 8 5 . 7 0 - 1 3 4 0 2 . 3 4 - 1 2 1 7 7 . 4 0 - 1 1 0 1 0 . 0 2 - 9 8 9 9 . 5 2

-20150.57 -18632.I0--17176.86 --15783.37 -14450.29 -13176.49 -11960.96 ~I0802.87 -9701~ - 1 9 8 5 1 . 2 7 - 1 8 3 4 4 , 1 5 - -16899,98 - 1 5 5 1 7 , 3 1 - 1 4 1 9 4 . 8 4 - 1 2 9 3 1 . 4 5 - 1 1 7 2 6 . 1 8 - 1 0 5 7 8 . 2 2 - 9 4 8 6 . 9 3 - 1 9 5 2 9 . 3 5 - 1 8 0 3 4 . 4 7 - 1 6 6 0 2 . 2 5 - 1 5 2 3 h 2 5 - 1 3 9 2 0 ~ - 1 2 6 6 8 . 0 9 - 1 1 4 7 3 . 9 0 - 1 0 3 3 6 . 8 9 - 9 2 5 6 . 4 4 -19185.87 -17704.09 -16284.65 -14926.16 - 1 3 6 2 7 . 4 1 -12387.32 -I1205.00 -10079.73 -9010.92 -18821~ -17354.06 -15948.21 - 1 4 6 0 3 . 0 2 - 1 3 3 1 7 . 3 1 -12090~ -10920.40 - 9 8 0 7 . 6 3 -8751.22

-18438.59 -16985;4& -15593.96 -14262.85 -12990.94 --11777.27 -I0621.00 -9521.49" -8474.24 -18037~ -16599.34 -15222.98 -13906.66 -12649o29 -11449.92 -10307.78 -922Z.24 -8192.87 - 1 7 6 1 8 . 3 5 - 1 6 1 9 6 . 8 5 - 1 4 8 3 6 . 3 1 -13535.50 - 1 2 2 9 3 . 3 6 - 1 1 1 0 8 . 9 9 7 9 9 8 1 . 6 6 -8910.80 -7896.02 -17183.71 -15779.08 -14435.04: -13150.41 "-I1924.17 -10755~ - -9643 .63 --8588.12 --758~.61 - 1 6 7 3 4 . 2 5 - 1 5 3 4 7 . 1 4 - 1 4 0 2 0 . 2 4 - 1 2 7 5 2 . 4 2 - 1 1 5 4 2 . 7 2 - 1 0 3 9 0 . 3 4 - 9 2 9 4 . 6 3 - 8 2 5 5 . 1 3 - 7 2 7 1 . 5 6

-16271.08 -14902.10 --13592.96 -12342.57 -11150.03 -I0014,57 -8935~ --7912.77 -6945~ -15795o32 -14445.06 -13154.25 -11921.88 - 1 0 7 4 7 . 0 7 -9629.14 -8567.55 -7561.96 -6612.20 - 1 5 3 0 8 . 0 7 - 1 3 9 7 7 ~ --12705o16 -11491.35 - 1 0 3 3 4 . 8 4 -9235.00 -8191.36 --7203.63 -6271.71 -14810.40 -13499.19 - 1 2 2 4 6 . 6 8 -11051.96 -9914.29 - 8 8 3 3 , 0 9 - 7 8 0 7 . 9 6 - 6 8 3 8 . 6 7 -5925.21 - 1 4 3 0 3 , 3 6 -13012.42 -11719.81 - 1 0 6 0 4 . 6 9 - 9 4 8 6 , 3 8 - 8 4 2 4 . 3 4 - 7 4 1 8 . 2 7 - 6 4 6 7 . 9 9 "5573.58

- 1 3 7 8 7 , 9 7 - 1 2 5 1 7 . 7 6 -11305.52 -10150.48 -9052.01 -8009.66 - -7023.17 - 6 0 9 2 . 4 7 - 5 2 1 1 , ' 7 0 . - 1 3 2 6 5 , 2 3 - 1 2 0 1 6 , 1 7 - 1 0 8 2 4 , 7 6 - 9 6 9 0 . 2 5 - 8 6 1 2 . 1 0 - 7 5 8 9 . 9 3 - 6 6 2 3 . 5 5 -5712.98 - 4 8 5 5 . 4 4 - 1 2 7 3 6 . 0 8 - 1 1 5 0 8 . 6 0 - 1 0 3 3 8 . 4 3 - 9 2 2 4 . 8 9 -8167o52 - 7 1 6 6 . 0 1 - 6 2 2 0 . 2 6 - 5 3 3 0 . 3 6 - 4 4 9 6 ~ - 1 2 2 0 1 , 4 7 -I0995,95 - 9 8 4 7 , 4 2 -8755~28 -7719.14 - 6 7 3 8 . 7 6 -5814.14 - 4 9 4 5 , 4 6 - 4 1 3 3 . 1 7 - 1 1 6 6 2 . 2 9 - 1 0 4 7 9 . 1 0 - 9 3 5 2 , 5 9 - 8 2 8 2 , 2 6 - 7 2 6 7 , 7 8 - 6 3 0 9 , 0 1 - -5406,01 - 4 5 5 9 , 1 1 --3768~

-11119.41 - 9 9 5 8 , 8 9 - 8 8 5 4 , 7 9 - 7 8 0 6 , 6 6 - 6 8 1 4 , 2 6 - 5 8 7 7 . 5 5 - 4 9 9 6 . 7 0 " 4 1 7 2 . 1 2 - 3 4 0 4 . 5 2 -10573.66 - 9 4 3 6 . 1 5 - 8 3 5 4 . 8 0 - 7 3 2 9 . 2 6 - 6 3 5 9 , 3 7 - 5 4 4 5 , 1 8 - 4586~ -3785.31 - 3 0 4 1 , 0 1 --1C025,85 - 8 9 1 1 , 6 6 - 7 8 5 3 , 4 2 - 6 8 5 0 . 8 4 - 5 9 0 3 . 8 8 - 5 0 1 2 . 6 8 - 4 1 7 7 . 6 5 - 3 3 9 9 . 4 8 - 2 6 7 9 . 1 7 -9476.75 - 8 3 8 6 , 1 9 - 7 3 5 1 , 3 9 - 6 3 7 2 , 1 6 - 5 4 4 8 . 5 4 - 4580~ - 3 7 6 9 , 4 9 . - 3 0 1 5 , 4 4 - 2 3 1 9 . 8 5 - 8 9 2 7 . 0 9 - 7 8 6 0 . 4 7 -6849.45 - 5 8 9 3 . 9 4 -4994.10 - 4 1 5 0 . 3 1 - 3 3 6 3 . 2 7 - 2 6 3 3 . 9 9 -1963.9J

- 8 3 7 7 . 6 1 - 7 3 3 5 . 2 2 - 6 3 4 8 . 3 1 -5416.90 -4541.21 - 3 7 2 1 . 9 4 - 2 9 5 9 . 7 6 -2255.96 -1612.23 - 7 8 2 8 . 9 7 - 6 8 | 1 . 1 0 - 5 8 4 8 . 6 4 - 4 9 4 1 . 7 3 - 4 0 9 0 . 7 6 - 3 2 9 6 , 4 2 - 2 5 5 9 , 7 4 - 1 8 8 2 , 1 9 - 1 2 6 5 , 7 8 -7281.86 -6288.80 -5351.13 -4469.11 -3643.28 - 2 8 7 4 . 5 0 -216~.01 -1513.56 -925.55 -6736.89 -5768.95 -4856.43 -3999.72 -3199.53 -2456.92 - 1 7 7 3 . 3 7 -1150.97 -592.63 -6194.70 -5252.17 --4365.16 -3534.22 -2760.22 --2044.44 -1388.68 -795.43 -268.24

--5655.87 -4739.08 -3877.98 -3073.27 -2326.05 -1637.85 -1010.83 -448.02 --5120.98 - 4 2 3 0 . 2 7 -3395.49 -2617.54 -1897.75 -1237o97 -640.80 -109.97 -4590.60 -3726~ -2918.32 -2167.70 - 1 4 7 6 . 0 7 -8~5.67 -279.67 217 .27 --4065.29 - 3 2 2 7 . 8 3 -2447.09 -1724.44 -I061.81 -461.91 71 .32 531 .88 -3545.57 -2735.36 -1982.45 -1288.49 -655.82 -87.77 410.68 831.44

-3031.99 -2249,51 -1525.04 �9 -860.59 -259.03 275.51 736.53 1112.24 -2525.09 -1770.86 -1075,54 626~ 1046.26 1366.68 -2025.40 -1300.03 -634.69 962.97 1335.68 --1533.47 -837.65 - 2 0 3 . 2 5 1282.38 - 1595.05 - 1 0 4 9 , 8 6 --384~ 217.88 1579.83

-575o17 58.96 627.71 -110.02 491.63 I025.03

344.91 912.64 1408.32 788.86 1320,86 1775.48

1220.97 1714.82 2123 .20

1 6 4 0 . 1 9 2092.51 2 4 4 4 . 3 0 2045.22 2450 ,72 2474 ,35 2782 .17 2804.89 3152.92

- 4 4 1 . 5 9 127.50 - - 3 2 . 3 7 5 0 2 . 5 1 3 6 6 . 0 l 864.48 75Z.33 1 2 1 1 . 3 6

1125.03 1540.14 1482.03 1845.25 1820 .14 2132 .88

1843.19

0 ~ 0 . 0 1 0 . 0 6 0 . 2 6 0 . 7 2

1 . 5 8 3 . 0 6 5 . 5 1 8 . 5 9

1 3 . 1 8

18.61 25.13 32 .79 41.66 51.78

63.21 76.00 90 .22

105.93 123.1a

142oC4 162.58 1 8 4 . 8 6 208 .96 234 .94

262 .88 292.85 3 2 4 . ~ 3 359.21 3 9 5 . 7 6

4 3 4 . 6 8 4 7 6 . 0 5 5 1 9 . 9 7 5 6 6 . 5 3 615.84

6 6 8 . 0 0 723.14 781.36 842 .79 907~

46.19 975.82 348.92 1047.71 637 .69 1 1 2 3 . 4 0 909.19 1203.04

I 1 5 7 . 3 1 1286.83

1374.96 1467.64 1565.12 1667.65 1775.51

1889.02 2008.55 2134.50 2267.33 2407 .60

2555.99 2713 .28 2880 .54 3059.14 3251.06

See page 15 for Explanation of Tables

17 Atomic Data and Nuclear Data Tables, Vot 14, No. 1, July 1974

HUNTER, YAU AND PRITCHARD �9

T A B L E l l . . R o t a t i o n : V i b r a H o n Level Energies for D~ (in cin-*)

V ; < 9 > < I0 > < II > < 12 > < 13 > < 14 > < 15 > < 16 > < 11 > J

0 - 9 7 2 9 . 6 3 -8689.68 - 7 7 0 5 . 5 8 ' -6771o17 -5904 .4% - 5 0 8 7 . 5 8 - 4 3 2 6 . 9 8 - 3 6 2 3 . 2 1 - 2 9 7 7 . 0 9 �9 l -9709.33 -8670.33 -7881.18 -6759.70 -5887.91 -5072.01 -4312.36 -3609.58 -296%,&5 2 -9668.84 -8631.?2 -7650.&4 -6724.85 -5854.95 -5040.94 -4283.22 -3582.39-2939.27 3 -9608.32 -8574.03 -7595.56 -6672.78 -5805.70 -4994.54 -4239.71 -3541.81 -2901.68 % -9528.05 -8497.51 -7522.78 -6603.74 -5740.%2 -%933.06 -%182.06 -3%88.06 -2851.92

"5 6 7 8 9

I0 II 12 13 14

15 16 17 18 19

20 21 22 23 2%

25 26 27 28 29

30 31 32 33 34

35 36 37 38 39

40 41 42 43

< VMAX >

-9%28.38 - 8 4 0 2 . 5 0 - 7 4 3 2 . 4 4 - 6 5 1 8 . 0 6 - 5 6 5 9 . 4 3 - 4 8 5 6 . 7 9 - 4 1 1 0 . 5 7 - 3 4 2 1 . 4 5 - 2 7 9 0 . 2 9 - 9 3 0 9 . 7 3 -8289.44 -7324.95 -6416.15 -5563.12 - 6 7 6 6 . 1 3 --4025.64 - 3 3 4 2 . 3 5 - 2 7 1 7 ~ -9172.62 -8158.81 --7200.78 -6298.46 -5451.94 -4661.53 -3927.71: -3251.21 -2632.98 -9017.61 -8011.17 -7060.50 -6165.5% -5326.43 -%5%3.50 -3817.28 -3148.52 -2539.24 -8845.35 - 7 8 4 7 . 1 4 -6904.69 -6017.98 -5187.17 -4412o62 --3694.91 -303%.85 --2433.&9

-8656.51 -7667.39 -6734.02 -5856.42 -503%.78 -4269.51 --3561.24 -2910.80 --2319.35 -8451.85 -7%72.6% -65%9.20 -5681.55 -4869.95 -4114,85 -3416.90 -2?77.05 -2196.67' --8232.13 -7263.66 -6350.96 --5%94.11 -4693.60' --3949.33 -3262.63 -2634.28 -2065.5fi --7998.17 -?041.25 -6140.10 -528%.87 -4505.88 -3773.71 -3099.15 -2483.25 " -1927.40 - 7 7 5 0 . 8 1 - 6 8 0 8 . 2 1 -5917.%1 -5084.61 - 4 3 0 8 . 1 8 - 3 5 8 8 . 7 7 - 2 9 2 1 . 2 4 - 2 3 2 4 . 7 6 - 1 7 8 2 . 7 5

- 7 4 9 0 . 9 2 -6559.41 - 5 6 8 3 . 7 6 -4864.15 -%101.11 -3395.31 -27%7.70 -2159.55 - 1 6 3 2 . 4 4 -7219.38 -6301.70 -5%39.92 -4634.3% -3885,50 -3194.16 -2561.38 -1988.53 -1477.35 -6937.08 - 6 0 3 3 . ~ 7 -5186.83 -%396.0% - 3 6 6 2 . 2 0 -2986.18 - 2 3 6 9 . 1 3 -1812.56 - 1 3 1 8 . 3 8 -66%4.92 -5757.09 -4925.33 -%150.09 -3%32.07 --2772.22 -2171.83 - -1632.54 -I156.%8 - 6 3 4 3 . 8 1 - 5 4 7 1 . 9 6 - 4 6 5 6 . 3 1 -3897.39 -3196~ - 2 5 5 3 . 1 9 - 1 9 7 0 . 3 8 - 1 4 4 9 . 4 2 - 9 9 2 . 6 6

- 6 0 3 4 . 6 3 - 5 1 7 9 . 4 6 - 4 3 8 0 . 6 5 - 3 6 3 8 . 8 2 - 2 9 5 4 . 8 6 - 2 3 2 9 . 9 7 --1765.73 - 1 2 6 & . 1 8 - 8 2 1 . 9 8 -5718.30 -4880.49 '-6099.2% -33?5.26 -2109.57 -2103.50 -1558.83 -1077.84 - 6 6 3 . 5 7

0 .00 0.01 0 . 0 6 0~26 0 .72

1 .58 3 .06 5 .51 8 .59

13.18

18.61 2 5 . [ 3 32 .79 41 .66 51.78

63.21 76 .00 90 .22

I05;93 123.18

142.0~ 162.58

- 5 3 9 5 . 7 1 - 4 5 7 5 . 9 5 - 3 8 1 2 . 9 7 - 3 1 0 7 . 6 2 - 2 4 6 1 . 0 3 - 1 8 1 4 . 7 2 : - 1 3 5 0 . 6 8 - 8 9 1 . 4 9 - 5 0 0 . 6 6 184.86 - 5 0 6 7 . 7 5 - 4 2 6 6 . 7 0 - 3 5 2 2 . 7 3 - 2 8 3 6 . 8 0 - 2 2 1 0 . 1 8 - 1 6 4 4 . 6 1 - 1 1 4 2 . 3 1 - 1 0 6 . 2 8 - 3 4 0 . 6 3 208 ,96 - 4 7 3 5 . 2 9 - 3 9 5 3 . 6 5 - 3 2 2 9 . 4 2 - 2 5 6 3 . 7 0 - 1 9 5 7 . 9 6 -141%.15 - 9 3 4 . 8 4 - 5 2 3 . 4 8 - 1 8 5 . 0 3 234 .94

- 4 3 9 9 . 2 2 - 3 6 3 7 . 6 6 - 2 9 3 3 . 9 2 - 2 2 8 9 . 2 6 - 1 7 0 5 . 3 5 - 1 1 8 4 . 4 1 ' ; - 7 2 9 . 4 2 - 3 4 4 . 4 7 - 3 5 . 7 5 262 .88 - 4 0 6 0 . 4 1 - 3 3 1 9 . 6 2 - 2 6 3 7 . 1 4 - 2 0 1 4 . 4 1 - 1 4 5 3 . 3 4 - 9 5 6 . 4 9 ' - 5 2 7 . 3 3 - 3 7 1 9 . 7 0 - 3 0 0 0 . 4 2 - 2 3 4 0 . 0 1 - 1 7 4 0 . 1 3 - 1 2 0 2 . 9 9 - 7 3 1 . 5 6 - - 3 3 0 . 0 1 - 3 3 7 7 ~ - 2 6 8 0 . 9 3 - 2 0 4 3 . 4 3 - 1 4 6 7 . 4 0 -955.39 -510.93 -139.11 -3036.09 - 2 3 6 2 . 0 5 - 1 7 4 8 . 3 7 - 1 1 9 7 . 2 7 - i l l . ? 5 - 2 9 6 . 0 5 %3.35

-2694.91 -20&%.70 -1455.82 -930.85 -%73.38 -88.64 214.65 -2355.30 -1729.82 -I|66.81 -669.33 -241.15 109.20 370,55 - 2 0 1 8 . 1 6 - 1 4 1 8 . 3 6 - 8 8 2 . 4 3 - 4 1 4 . 0 5 - 1 8 . 6 5 2 9 4 . 5 7 501 .09 -168%.40 -1111.87 -603.91 -166.52 193.70 68Z.71 -1354.98 -809.94 -332.58 71 .40 392 .17

- 1 0 3 0 . 9 2 - 5 1 5 . 2 7 - 7 0 . 0 | 297 .36 571 .34 - 7 1 3 . 3 1 - 2 2 8 . 7 5 181.88 5 0 7 . 9 3 - 6 0 3 . 3 7 48.01 420.56 696 .67 - 1 0 2 . 5 0 313 .00 . : 662 .17

187 .6% 563.67 838.82

464.91 795.09 726.31 997.77 966 .79

1 1 7 3 . 7 3

- 1 7 0 . 8 6 1 0 4 . 7 5 " 292 .85 -%.6Z 232.79 324~93

151.71 3 4 0 , 1 1 359.21 2 9 & . 1 9 3 9 5 . 7 6

4 1 3 . 9 1 43&.68 476 .05 5 1 9 . 9 7 566,53 615.84

668.00 7 2 3 , 1 4 781.36 842 .79 907.5?

975.82 1047.71 l123.&O 1203.04

V < 18 > < 19 > < 20 > j �9

0 -2389.65 - 1 8 6 2 . 2 3 -1396.39 -994.04 -657.61 -389.00 - 1 9 1 . 4 8 ~66.87 112.10 1 - 2 3 7 8 . 0 5 - 1 8 5 1 . 6 8 - 1 3 8 6 . 9 5 - 9 8 5 . 7 6 - 6 5 0 . 3 5 - 3 8 3 . 2 5 - 1 8 7 . 1 5 - 6 4 . 0 9 - 1 0 . 8 9 2 - 2 3 5 4 . 9 2 - -1830.67 - 1 3 6 8 . 1 5 - 9 6 9 . 2 8 - 6 3 6 . 3 Z - 3 7 1 . 8 5 - 1 7 8 . 5 9 - 5 8 . 6 4 - 8 . 5 8 3 - 2 3 2 0 . 4 1 -2799.35 -1340.14 -944.75 -615.48 -354.96 -165.99 '-50.74 -5.44 6 -227%.76 - -1757.94 - 1 3 0 3 . 1 6 -912.41 - 5 8 8 . 0 7 - 3 3 2 , 8 4 - 1 4 9 . 6 4 -60 .7% - -1 .88

5 ~2218 .25 -1706.75 - 1 2 5 7 . 5 0 - 8 7 2 . 5 8 - 5 5 4 . 4 2 - 3 0 5 . 8 5 - 1 2 9 . 9 3 - 2 9 . 1 3 6 - 2 1 5 1 . 2 8 - 1 6 4 6 . 1 4 - 1 2 0 3 . 5 5 - 8 2 5 . 6 4 -514.95 - 2 7 4 . 4 3 -I07.38 - 1 6 . 5 7 7 - 2 0 7 4 . 2 6 - 1 5 7 6 . 5 7 - 1 1 4 1 . 7 5 - 7 7 2 . 0 5 - 4 7 0 . 1 3 - 2 3 9 . 1 2 - 8 2 . 6 0 - 3 . 9 8 8 - 1 9 8 7 . 7 1 -1498.53 - 1 0 7 2 . 6 3 - 7 1 2 . 3 6 -420.54 -200.54 -56.38 9 :-1892.18 -1412.58 -996.75 -647.16 -386.88 -159.46 -29.71

10 - 1 7 8 8 . 2 8 - 1 3 1 9 . 3 7 - 9 1 4 . 7 7 - 5 7 7 . 1 5 - 3 0 9 . 7 6 - 1 1 6 . 7 4 - 3 . 9 1 11 - 1 6 7 6 . 6 9 - 1 7 1 9 . 5 6 - 8 2 7 . 4 0 - 5 0 3 . C 8 - 2 5 0 . 1 7 - 7 3 . 4 6 12 -1558.11 -1113.90 -735.42 -425.79 -189.04 -30.91 J 13 -1433.33 -1003.18 -639.67 - 3 4 6 . 2 3 -127.50 9.11 14 - 1 3 0 3 . 1 4 - 8 8 8 . 2 6 - 5 6 1 . 0 7 - 2 6 5 . 4 4 - 6 6 . 8 9

18 19

20 21 22 23 24

25 185.08 26 278.57

See page 15 for Explanation of Tables

15 - 1 1 6 8 . 4 2 --770.05 - 4 4 0 . 6 3 -184.62 16 - 1 0 3 0 . 0 7 -549.52 -339.45 -105.15 17 - 8 8 9 . 0 5 - 5 2 7 . 7 5 - 2 3 8 . 7 9 - 2 8 . 7 5

- 7 4 6 . 3 9 -405.88 -140.09 --603.19 --285.23 -45.09

--460.67 --167.26 %3.93 --320.14 -53,76 123.26 - 1 8 3 . 1 4 52 .96 -51o49 149.35

72 .43 227 .87

< 21 > < 22 > < 23 > < 24 > < 25 > < 2 6 > < 27 > < vMAX >

-8.93

- 1 . 0 3 0 . 0 0 - 0 . 7 0 0 .01 - 0 . 1 4 0 . 0 6

0 .26 0 . 7 2

1 .58 3 .0h 5 . 5 l 8 .59

13.18

Resonance widths in cm -I 18.61 �9 25 .13

v F 32.79 41.66

26 18 4.7 51.78 28 17 4.1 30 16 4.6 63.21 32 15 6.3 76.00 37 12 0.3 90.22 39 11 1.1 105.93 41 i0 3.3 123.18 43 9 8.8 44 8 0.2 142.04 46 7 0.8 162.58 48 6 2.8 184.66 50 5 7.6 208.g6 51 4 0.2 23%.94 55 2 1.4 57 1 2.2 262.88 59 0 2 .0 292 .85

Alomlc Data cmd Nudear DaCa Tables, Vol. 14, No. I, July 1974 | 8

ROTATION-VIBRATION LEVELS FOR tI~ AND D~

V J

0 1 2 3 4

5 6 7 8

9

10 11 12 13 14

15 16 17 18 19

2O 21 22 23 24

25 26 27 28 29

30 31 32 33 34

35 36 37 38 39

40 41

V J

0 I

2 3 &

5 6 7 8

9

I0 I I 12 13 14

15 16 17 18 19

20

22 �9 23

24

25 26

See page

TABLE

< 0 >

III. Approxim~ite Roiaffon:Vibratio n Level Energies forBound States of HD + (in cm -1)

< I > <2> <3 > < 4 > <5> < 6 > <7> < 8> < g > < VMAX >

-21515.91 - 2 1 4 7 2 . 0 5 - 2 1 3 8 ~ . 5 8 - 2 1 2 5 4 . 0 4 - 2 1 0 8 1 . 1 8

- 2 0 8 6 7 . 0 1 - 2 0 6 1 2 . 7 4 - 2 0 3 1 9 . 7 8 -19989~ -19624.26

- 1 9 2 2 5 . 2 5 -18794.64 - 1 8 3 3 4 . 4 2 -17846~ - 1 7 3 3 3 . 4 2

- 1 6 7 9 6 . 7 9 -16238.86 -15661.65 -15067.19 -14457.43

- 1 3 8 3 4 . 2 9 - 1 3 1 9 9 . 6 0 - 1 2 5 5 5 . 1 4 -11902.61 - 1 1 2 4 3 . 6 6

- 1 0 5 7 9 . 8 4 - 9 9 1 2 . 6 6 - 9 2 4 3 ~ -8573.80 - 7 9 0 4 . 7 8

- 7 2 3 7 ~ - 6 5 7 3 . 7 7 - 5 g 1 4 . 1 0 - 5 2 5 9 . 7 7 -4611.86

-3971.38 - 3 3 3 9 . 3 3 - 2 1 1 6 . 7 2 -2104.53 -1503.78

-915.52 -340.85

-19602.77 -17785.77 -16062.06 -14429.15 -12884.92 -11427.59 -10055.78 -19560.91 -17745.85 -16024.03 -14392.96 -12850.53 -11394.98 -10024.92 - 1 9 4 7 7 . 4 4 -17666.26 - 1 5 9 4 8 . 2 1 - 1 4 3 2 0 . 8 1 - 1 2 7 8 1 . 9 8 - 1 1 3 2 9 . 9 7 - 9 9 6 3 . 4 0 -19352.87 -17547.47 -15835.05 -14213.15 -12679.70 -11232.98 -9871.63 -19187.92 -17390.21 -15685.25 -14070.64 -12546.33 .11104.63 -9750.21

-18983.58 -17195.39 -15499~ -13894.15 -12376,71 -10945~ -9599~ -18741.00 -16964.15 -15279.51 -13684~ -12177;85 -10757.26 -9421.72 -18461.54 -16697.80 -15025.91 -13443~59 -11948~ -10540.36 -9216.70 -|8146.(3 -16397.79 -14740.32 -13172.09 -1|691.25 -10296.29 -8986.09 -17798~ -16065.73 -14424.29 -12871.73 -11406~ --I0026.46 -8731.25

- 1 7 4 1 7 . 7 7 - 1 5 7 0 3 . 3 2 - 1 4 0 7 9 . 4 6 - 1 2 5 4 4 . 0 9 - 1 1 0 9 5 . 5 1 - 9 7 3 2 . 3 4 -8~53.62 -17007.27 -15312.36 -13707.56 -12190.85 -10760.59 -9415.51 -8154.71 - 1 6 5 6 8 . 6 3 - 1 4 8 9 4 . 7 1 - 1 3 3 1 0 . 3 8 - 1 1 8 1 3 . 7 2 - 1 0 4 0 3 . 1 9 -9077.58 - 7 ~ 3 6 . 1 0 - 1 6 1 0 3 . 8 4 - 1 4 4 5 2 . 2 7 - 1 2 8 8 9 . 7 7 - 1 1 4 1 4 . 5 0 - 1 0 0 2 5 . 0 2 - 8 7 2 0 . 2 2 - 7 4 9 9 . 4 1 -15614.89 -13986.97 .12447.57 -10994.98 -9627.82 -8345.12 - 7 1 4 6 . 2 9

-15103~ --13500~ --11985.67 -10556~ --9213.35 --7953.99 --6778.39 -14572.53 -12995.51 -11505,91 -10102.24 -8783.35 -7548.52 -6397.39 -14023.09 -12473.18 -11010o14 -9632.61 -8339.57 -7130.41 -6004.95 -13457,41 -11935.62 -10500.18 -9149.83 -7883.71 -6701.35 -5602.71 -12877~ -11384.67 -9977.79 -8655.63 -7417.46 -6262.97-5192.31

-12284.84 -I0822.|0 -9444.71 -8151.69 -6942.47 -5816.92-4775.36 -11681.57 -10249.65 - 8 9 0 2 . 6 2 -7639.67 -6460.37 -5364.79 -4353.46 -11069.30 -9669.00 -8353,16 - 7 1 2 1 . 1 5 -5972.73 -4908.16-3928.20 -10449.65 -9081.74 -7797.91 -6597.71 -5481.10 -4448.57 -3501.15 -9824.30 -8489.45 .7238.39 -60?0.85 -4986.99 -3987.55 -3073.86

-9194o68 -7893.61 -6676.09 -5542.04 -4491.88 -3526.61 -2641.92 -8562~ -1295.67 -6112,43 -5012.72 -3997.22 -3067.25 -2224.91 -7928.56 -6697.02 --5548.80 -44d4.29 --3504~ -2610.99 -1806.47 -7294.78 -6098.99 -4986.55 -3958.12 -3015,02 -2159.35 -1394.29 -6662.27 -5502.88 -4427.00 -3435.58 -2530.35 - 1 7 1 3 . 9 2 r990.20

- 6 0 3 2 . 2 7 -4909.95 - 3 8 7 1 . 4 2 - 2 9 1 8 , 0 2 -2051.91 ' i 2 7 6 . 3 4 -596.19 - 5 4 0 5 . 9 5 - 4 3 2 1 . 4 0 - 3 3 2 1 . 1 1 - 2 4 0 6 . 8 1 - 1 5 8 1 . 2 3 - 8 4 8 . 4 1 r 2 1 4 . 5 3 -4784.49 - 3 7 3 8 . 4 5 - 2 7 1 7 . 3 2 -1903.35 - I I19.91 - 4 3 2 . 1 1 - 4 1 6 9 . 0 1 -3162.27 -2241.36 - 1 4 0 9 . 0 9 - 6 6 9 . 7 0 -29.73 -3560.61 -2594.06 -1714.54 -9Z5.57 - 2 3 2 . 5 b

-2960.38 - 2 0 3 5 . 0 2 -1198.24 -454.52 -2369.41 -1486~ -693.96 -1738.d3 -949,46 -203,34 - 1 2 1 9 . 7 7 -425.66 -663.46

- 1 2 1 . 2 1

-8168.42 -7564.84 O.Oc) -8739.29 -7537.44 0.C2 -8681.24 -74~2.83 0.15 -8594.64 -7401.39 0.58 -8480.09 -7293.69 1.5A

-8338.35 -7160.46 3.43 - 8 1 7 0 . 3 3 -70dZ.60 6.C1 -7977.11 -6821.15 I1.62 - 7 7 5 9 . 8 8 - 6 6 1 7 . 2 8 18.37 -7519.95 - 6 3 9 2 . 2 4 26 .03

- 7 2 5 8 , 7 1 - 6 1 4 7 . 4 2 35.77 -6977.66 -5884.26 47 .34 -6678.32 -5~04.24 60.82 -6362.28 -5305.93 76 .36 - 6 0 3 1 , 1 3 -49~9*gI 94.02

-5686.52 -4618o16 1 1 3 . 9 3 - 5 3 3 0 . 0 7 - 4 3 4 7 . 1 2 1 3 6 . 2 1 -4963.43 -4036.62 160.98 -4588.23 -3658.67 1 8 8 . 3 5 - 4 2 0 6 . 0 9 -3305.53 2 1 8 . 4 5

-3818.64 -2&48.24 251.43 -3427.49 - 2 5 ~ 8 . 6 5 287.40 -3034.26 -2228.45 326.52 - 2 6 4 0 . 5 5 -1859.35 368.54 -2248.03 -1513.13 414.93

-1858.37 s 464~ -1473.30 "816.96 517.52 -1094.68 -491.26 574.73 -724.52 - 1 5 7 . 1 5 636.00 -365.06 701.60

- IB.q6 772.C6 847.11 ~27.19

1012.55 1 1 0 3 . 4 ~

1 2 C 0 . 2 9 1303.33 1412.83 1 5 2 q . 4 ~ 1653.42

1785.34 1925.7~

< 10 >

-644&.73 -6419.06 -6367.89 -6291.62 -6|90.77

-6066.08 -5918~ -5748.77 - 5 5 5 8 . 3 0 - 5 3 4 8 . 2 5

-5119.95 -4874.81 - 4 6 1 4 . 3 0 -4339.96 - 4 0 5 3 . 3 3

-3756.02 -3449.64 -3135.82 - 2 8 1 6 . 2 1 -24S2.49

- 2166 .36

- 1 8 3 9 . 5 5 -1513.88 - 1 1 9 1 ~ -873.62

- 5 6 3 . 2 7 - 2 6 2 . 7 1

< II > < 12 > < 13 > < 14 > .< 15> < 16 > i < 17 > < 18 >

- 5 4 0 8 . 1 8 - 4 4 5 5 . 7 0 - 3 5 8 8 . 2 4 - 2 8 0 7 ~ - 2 1 1 4 . 7 5 - 1 5 1 3 . 3 0 - 1 0 0 6 , 1 5 - 5 9 7 . 2 7 -5384.Z4 -4433.52 -3567.86 -2188.72 -2096.12 -1498.65 -993.61 -586.99 -5336.55 -4389,35 -3527.27 ~2751.81 -2065~ --1469.54 -968.72 ~566o62 -5265.47 -4323.53 -3466.82--2698.88 -2015.80 -1426.31 -931.82 -536.52 -5171.53 -4236~ --3387.02 -2624,43 -1950.98 -1369.47 -883.45-497.25

--5055~ -4129.22 -3288.56 -2535,141--1871.21 -1299.70 -824~ -4918.04 -4002.25 -3172#25 -2429~ -1777o32 - 1 2 1 7 . 8 2 - 7 5 5 . 2 2 "394.37 -4760.33 -3856.65 -3039.05 -2309.42 ui670.26 -1174.82-677.26 -332.79 -4583.4| -3693.52 -2890.05 - 2 1 7 5 . 0 3 --1551.13 --1021.83 -591.59 -266.16 -4388.51 -3514.05 --2726.44 -2027.84 -1421~ - 9 1 0 . 1 0 -499.59 s

-4176.94 -3319.56 -2549.51 -1869,16 -L281,64 -79|;05 -402.78 -12&o25 -3950.09 - 3 1 1 1 . 4 0 -2360.64 -1700.38 -1134.07 -666~ -302.93 -53.11 -3709.41 -2891.04 -2161.29 -1523.01 1979.99 - 5 3 7 , 3 1 -202;04 -3456.42 -2660.00 --1953.01 -1338,63 -82|.11 -406.24 -102.52 -3192.68 --2419,82 --1737,38 --1148.92 -659.25 --275.15 --7.38

--2919.77 -2172.14 -1516.10 -955.67 -496.42 -146.54 - 2 6 3 9 . 3 3 --1918,63 -1290.91 --760.80 --334.68 -23.51 - 2 3 5 3 . 0 2 -1661.01 - 1 0 6 3 . 6 8 - 5 6 5 . 4 1 - 1 1 7 . 2 2 - 2 0 6 2 . 5 4 -1401.09 -836,36 -374.82 -26,65 --1769.64 -1140,74 -611.12 -188.71

-1476.12 -881.97 -390*33 -11.40 -I|83,89 -626.97 -176~ -894.96 -378,16 -611.53 -138.41 - 3 3 6 . 1 0

�9 - 7 1 . 6 0

< 19 > < 20 > < 21 > < VMAX

-291.29 -92.s -2.25 0.00 -283.46 -87.78 -0.07 O.O2 - 2 6 8 . 0 2 - 7 7 . 8 0 0 .15 -245.35 -63.43 0.58 - - 2 1 6 . 0 B - 4 5 . 3 9 1 . 5 8

- 1 8 1 . 0 3 - 2 4 . 7 3 3 . 4 d - 1 4 1 . 2 5 -2.89 6 .81 -98.09 1 1 . 6 2 - 5 3 . 1 8 1 8 . 0 2 -8.71 26.03

35.71 47 .34 60.R2 76 .36 94.02

[13.93 1 3 6 . 2 1 1 6 0 . g B Ia8.35 218.45

251.43 287.40 3 2 6 . 5 2 368.94 4 1 4 . 8 0

464.27 5 1 7 . 5 2

15 for Explanation of Tables

] 9 Atomic Data and Nuclear Data Tobies, %/ol. 14, No. I, July 1974

HUNTER, YAU AND PRITCHARD

TABLE IV. lSO-g Potentials for HI, D~ and H D + [V(R') in hartreesl R' = 1.1ttt054463 for H~; R' = 1.00027245 R for D~ and HI) +

+ + R H 2 D 2 HD +

0.015625 61.96633944 61 .98347194 61498360805 0 .031250 29 .9855T429 29 .99400293 29 .994139Z0 0.062500 1 4 . 0 0 1 0 2 1 4 6 14.00509458 1 4 . 0 0 5 2 3 1 2 7 0 .125000 6 .02854170 6 .03043395 6 .03057090 0.187500 3.39530355 3.39645360 3.39658949. 0.250000 2.09988518 2.10066338 2.10079698 0 . 3 1 2 5 0 0 1 . 3 4 0 3 2 5 7 8 1 . 3 4 0 8 7 9 5 8 1 . 3 4 1 0 1 0 0 1 0 .375000 0.84851601 0.8%892004 0 .84904677 0 . 4 3 7 5 0 0 0.50919342 0.50949092 0.50961367 0 .500000 0 ~ 2 6 4 5 7 4 9 5 0.26479327 0.26491154 0.562500 0.08250652 0.08266407 0 .08277869 0.625000 --0.05630962 -0.05619987- -0.05608918 0.687500 - 0 . 1 6 4 1 3 8 1 0 - 0 . 1 6 4 0 6 6 6 4 --0.16395974 0.750000 --0.249t3107 "--0.24909079 --0.24898148 0.8|2500 --0.3[690618 --0.3t689|61 --0.3t679170 0.875000 --0.37[45074 --0.37145759 --0.37136089 0.937500 - 0 . 4 1 5 6 6 5 6 7 - 0 . 4 1 5 6 9 0 5 2 - 0 . 4 1 5 5 9 6 8 2 t . O00000 - 0 . 4 5 1 7 0 6 0 6 - 0 . 4 5 1 7 4 6 1 8 - 0 . 4 5 [ 6 5 5 2 9 1 .125000 - 0 . 5 0 5 4 0 5 9 3 -0 .505%7024 - 0 . 5 0 5 3 8 4 4 3 1 .250000 - 0 . 5 4 1 6 3 1 9 0 - 0 . 5 4 1 7 1 4 1 9 - 0 . 5 4 1 6 3 2 8 1 1.375000 -0.56599502 -0.56609090 -0.56601338 1.500000 - 0 . 5 8 2 1 1 0 4 5 - 0 . 5 8 2 2 1 6 7 6 - 0 . 5 8 2 1 4 2 5 8 1 .625000 - 0 . 5 9 2 3 8 7 0 3 - 0 . 5 9 2 5 0 1 4 2 - 0 . 5 9 2 4 3 0 1 3 1 .750000 -0.59841446 -0.59859516 -0.59852639 1.875000 - 0 . 6 0 1 5 2 8 6 0 - 0 . 6 0 1 6 5 4 2 6 - 0 . 6 0 1 5 8 7 6 7 2 .000000 - 0 . 6 0 2 3 7 4 8 6 - 0 . 6 0 2 5 0 4 4 5 - 0 . 6 0 2 4 3 9 7 3 , 2.125000 -0.60161228 -0.60174498 ~ 2.250000 --0.59968156 -0.59981673 -0.59975500 2 .375000 - 0 . 5 9 6 9 1 0 6 2 - 0 . 5 9 7 0 4 7 7 7 - 0 . 5 9 6 9 8 7 1 9 2 .500000 - 0 . 5 9 3 5 4 5 8 7 - 0 . 5 9 3 6 8 4 5 9 - 0 . 5 9 3 6 2 4 9 9 2 .625000 - 0 . 5 8 9 7 7 3 9 0 - 0 . 5 8 9 9 1 3 8 7 - 0 . 5 8 9 8 5 5 0 8 2 .750000 ~0 .58573690 - 0 . 5 8 5 8 7 7 8 6 - 0 . 5 8 5 8 1 9 7 2 2 .875000 - 0 . 5 8 1 5 4 3 6 9 - 0 . 5 8 1 6 8 5 4 6 -0 .5816278% 3 .000000 - 0 . 5 7 7 2 7 7 9 2 - 0 . 5 7 7 4 2 0 2 8 - 0 . 5 7 7 3 6 3 0 5 3 .250000 - 0 . 5 6 8 7 7 0 4 0 - 0 . 5 6 8 9 1 3 6 2 - 0 . 5 6 8 8 5 6 8 4 �9 3.500000 --0.56056794 -0.56071163 -0.56065495 3.750000 -0.55287366 - 0 . 5 5 3 0 1 7 5 7 --0.55296069 4 .000000 - 0 . 5 4 5 7 9 6 7 6 - 0 . 5 4 5 9 4 0 7 1 - 0 . 5 4 5 8 8 3 4 1 4 .250000 - 0 . 5 3 9 3 8 6 4 8 -0 .5395302% -0 .539%7233 4 .500000 - 0 . 5 3 3 6 5 2 5 2 - 0 . 5 3 3 7 9 6 1 6 - 0 . 5 3 3 7 3 7 5 4 4 .750000 - 0 . 5 2 8 5 7 9 3 3 - 0 . 5 2 8 7 2 2 6 8 - -0 .52866327 5 . 0 0 0 0 0 0 - 0 . 5 2 4 1 3 4 0 9 -0 .52%27708 -0 .52%21685 5.25C000 - 0 . 5 2 0 2 7 3 2 9 - 0 . 5 2 0 4 1 5 8 6 - 0 . 5 2 0 3 5 4 8 0 5 .500000 - 0 . 5 1 6 9 4 7 0 8 - 0 . 5 1 7 0 8 9 1 9 - 0 . 5 1 7 0 2 7 3 2 5 . 7 5 0 0 0 0 - 0 . 5 1 4 1 0 2 6 4 - 0 . 5 1 4 2 4 4 2 5 - 0 ~ 6.000000 -0.51168664 - 0 . 5 1 1 8 2 7 7 4 - 0 . 5 1 1 7 6 4 4 2 6 .250000 - 0 . 5 0 9 6 4 7 1 7 - 0 . 5 0 9 7 8 7 7 5 - 0 . 5 0 9 7 2 3 8 0 6.500000 - 0 . 5 0 7 9 3 5 0 9 - 0 . 5 0 8 0 7 5 1 7 - 0 . 5 0 8 0 1 0 6 4 6.750000 - 0 . 5 0 6 5 0 4 9 3 -0.5066%45% --0.50657951 7.000000 -0.50531547 -0.50545463 - -0 .50538916 7o500000 - 0 . 5 0 3 5 1 6 0 1 - 0 . 5 0 3 6 5 4 3 8 - 0 . 5 0 3 5 8 8 1 9 8 .000000 - 0 . 5 0 2 2 9 4 7 1 -0 .5024324% - -0 .50236572 8 .500000 - 0 . 5 0 1 4 7 2 4 8 - 0 . 5 0 1 6 0 9 7 3 - 0 ~ 9 .000000 - 0 . 5 0 0 9 2 1 4 7 - 0 . 5 0 1 0 5 8 3 6 - 0 . 5 0 0 9 9 0 9 9 9 . 5 0 0 0 0 0 - 0 . 5 0 0 5 5 2 7 6 - 0 . 5 0 0 6 8 9 3 8 - 0 . 5 0 0 6 2 1 8 2

10 .000000 - 0 . 5 0 0 3 0 5 6 6 -0o500~4209 : - 0 . 5 0 0 3 7 4 4 0 11 .000000 - 0 . 5 0 0 0 2 6 6 2 - 0 . 5 0 0 1 6 2 8 2 - 0 . 5 0 0 0 9 4 9 8 12 .000000 --0.49989592 - -0 .50003201 i0.49996409 13.000000 - 0 . 4 9 9 8 3 1 2 1 - 0 . 4 9 9 9 6 7 2 5 - 0 . 4 9 9 8 9 9 2 9 14 .000000 - 0 . 4 9 9 7 9 6 7 2 - 0 . 4 9 9 9 3 2 7 3 --0.49986%75 1 6 . 0 0 0 0 0 0 - 0 . 4 9 9 7 6 4 1 8 - 0 . 4 9 9 9 0 0 1 7 - 0 . 4 9 9 8 3 2 1 8 18 .000000 - 0 . 4 9 9 7 6 9 7 8 - 0 . 4 9 9 8 8 5 7 7 - 0 . 4 9 9 8 1 7 7 7 22 .000000 - 0 . 4 9 9 7 3 7 5 3 - 0 . 4 9 9 8 7 3 5 1 " - 0 . 4 9 9 8 0 5 5 | 26~ -0 .%9973279 - 0 . 4 9 9 8 6 8 7 7 -0 .%9980076 30 .000000 - 0 . 4 9 9 7 3 0 6 2 - 0 . 4 9 9 8 6 6 6 0 - 0 . 4 9 9 7 9 8 6 0 34 .000000 --0.49972952 -0.49986550 --0.49979749 42.000000 --0.49972856 -0.49986%54 -0.49919653 50.000000 --0.49972820 -0.49986417 V0o49979617

See page 15 for Explanation of Tables

Atomic Data and Nudeat Data Tabtes, Vol. 14, No. 1, July 1974 2 0