Dec 9 2014 YUNWEN TAO CATCO Group Department of Chemistry Southern Methodist University Local Vibrational Modes: The Unique Corresponding Equivalent of

Dec 9 2014

YUNWEN TAO

CATCO GroupDepartment of ChemistrySouthern Methodist University

Local Vibrational Modes:The Unique Corresponding

Equivalent of Normal Vibrational Modes

SouthernMethodistUniversity

Veritas Liberabit VosThe Truth Shall Set You Free

Vibrational Spectroscopy



IR, RAMAN

http://webbook.nist.gov/cgi/cbook.cgi?ID=C7732185&Units=SI&Type=IR-SPEC&Index=1#IR-SPEC

(Normal) Vibrational Modes

http://chemwiki.ucdavis.edu/Physical_Chemistry/Spectroscopy/Vibrational_Spectroscopy/Vibrational_Modes



3506 cm-1 3685 cm-1 1885 cm-1

With Vibrational Frequency and Vibrational Force Constant, to describe the bond strength.

(Normal) Vibrational Modes

http://chemwiki.ucdavis.edu/Physical_Chemistry/Spe·ctroscopy/Vibrational_Spectroscopy/Vibrational_Modes



Normal Modes are Delocalized:1. Electronic Coupling2. Mass Coupling

Vibrational Eigenvalue Problem

Local Vibrational Modes



Electronic DecouplingDiagonization of Force constant Matrix

Mass Decoupling

Local Modes are extracted from the Normal Modes expressed in internal coordinates.

H

Zou W, Cremer D,THE JOURNAL OF CHEMICAL PHYSICS 137, 084114 (2012)




Local Mode Vectors

Local Mode Force Constant

Local Mode Frequency

Zou W, Cremer D,THE JOURNAL OF CHEMICAL PHYSICS 137, 084114 (2012)







Other Applications

Strongest Bonds Hydrogen Bonding




Conclusion

Originated from IntuitionTenable in Theory

Powerful Tool

Thanks For Your Time.



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Dec 9 2014 YUNWEN TAO CATCO Group Department of Chemistry Southern Methodist University Local Vibrational Modes: The Unique Corresponding Equivalent of