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Hvilken ligning er korrekt for CH 4 ? A. V = 4 k CH r CH r CH , e ( ) 2 + 4 k HCH θ HCH θ HCH , e ( ) 2 B. V = 4 k HH r HH r HH , e ( ) 2 + 4 k HCH θ HCH θ HCH , e ( ) 2 + 6 q H q H r HH A H A H r HH 6 + B H B H r HH 12 C. V = 4 k HH r HH r HH , e ( ) 2 + 6 k HCH θ HCH θ HCH , e ( ) 2 + 16 q H q H r HH A H A H r HH 6 + B H B H r HH 12 V = k i r i r i , e ( ) 2 i bonds + k i θ i θ i , e ( ) 2 i angles + V i cos φ i ( ) i some dihedrals + A i A j r ij 6 + B i B j r ij 12 + q i q j r ij j atoms i atoms

Peer instruction questions on force fields and energy minimization

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Peer instruction questions on force fields and energy minimization

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Page 1: Peer instruction questions on force fields and energy minimization

Hvilken  ligning  er  korrekt  for  CH4?  

A. V = 4kCH rCH − rCH ,e( )2 + 4kHCH θHCH −θHCH ,e( )2

B. V = 4kHH rHH − rHH ,e( )2 + 4kHCH θHCH −θHCH ,e( )2 + 6 qHqHrHH

−AHAH

rHH6 +

BHBH

rHH12

⎛⎝⎜

⎞⎠⎟

C. V = 4kHH rHH − rHH ,e( )2 + 6kHCH θHCH −θHCH ,e( )2 +16 qHqHrHH

−AHAH

rHH6 +

BHBH

rHH12

⎛⎝⎜

⎞⎠⎟

V = ki ri − ri,e( )2i

bonds

∑ + ki θi −θi,e( )2i

angles

∑ + Vi cos φi( )i

somedihedrals

∑ + −AiAj

rij6 +

BiBj

rij12 +

qiqjrij

⎝⎜⎞

⎠⎟j

atoms

∑i

atoms

Page 2: Peer instruction questions on force fields and energy minimization

Hvilken  ligning  er  korrekt  for  CH4?  

A. V = 4kCH rCH − rCH ,e( )2 + 4kHCH θHCH −θHCH ,e( )2

B. V = 4kHH rHH − rHH ,e( )2 + 4kHCH θHCH −θHCH ,e( )2 + 6 qHqHrHH

−AHAH

rHH6 +

BHBH

rHH12

⎛⎝⎜

⎞⎠⎟

C. V = 4kHH rHH − rHH ,e( )2 + 6kHCH θHCH −θHCH ,e( )2 +16 qHqHrHH

−AHAH

rHH6 +

BHBH

rHH12

⎛⎝⎜

⎞⎠⎟

V = ki ri − ri,e( )2i

bonds

∑ + ki θi −θi,e( )2i

angles

∑ + Vi cos φi( )i

somedihedrals

∑ + −AiAj

rij6 +

BiBj

rij12 +

qiqjrij

⎝⎜⎞

⎠⎟j

atoms

∑i

atoms

Page 3: Peer instruction questions on force fields and energy minimization

Hvilken  ligning  er  korrekt  for  H2O2?  

A. V = 2kHO rHO − rHO,e( )2 + kOO rOO − rOO,e( )2 + qHqHrHH

−AHAH

rHH6 +

BHBH

rHH12

⎛⎝⎜

⎞⎠⎟+ 2 qHqO

rHO−AHAOrHO6 +

BHBOrHO12

⎛⎝⎜

⎞⎠⎟

B. V = 2kHO rHO − rHO,e( )2 + kOO rOO − rOO,e( )2 + 2kHOH θHOH −θHOH ,e( )2

C. V = 2kHO rHO − rHO,e( )2 + kOO rOO − rOO,e( )2 + 2kHOO θOOH −θOOH ,e( )2 + qHqHrHH−AHAH

rHH6 +

BHBH

rHH12

V = ki ri − ri,e( )2i

bonds

∑ + ki θi −θi,e( )2i

angles

∑ + Vi cos φi( )i

somedihedrals

∑ + −AiAj

rij6 +

BiBj

rij12 +

qiqjrij

⎝⎜⎞

⎠⎟j

atoms

∑i

atoms

Page 4: Peer instruction questions on force fields and energy minimization

Hvilken  ligning  er  korrekt  for  H2O2?  

A. V = 2kHO rHO − rHO,e( )2 + kOO rOO − rOO,e( )2 + qHqHrHH

−AHAH

rHH6 +

BHBH

rHH12

⎛⎝⎜

⎞⎠⎟+ 2 qHqO

rHO−AHAOrHO6 +

BHBOrHO12

⎛⎝⎜

⎞⎠⎟

B. V = 2kHO rHO − rHO,e( )2 + kOO rOO − rOO,e( )2 + 2kHOH θHOH −θHOH ,e( )2

C. V = 2kHO rHO − rHO,e( )2 + kOO rOO − rOO,e( )2 + 2kHOO θOOH −θOOH ,e( )2 + qHqHrHH−AHAH

rHH6 +

BHBH

rHH12

V = ki ri − ri,e( )2i

bonds

∑ + ki θi −θi,e( )2i

angles

∑ + Vi cos φi( )i

somedihedrals

∑ + −AiAj

rij6 +

BiBj

rij12 +

qiqjrij

⎝⎜⎞

⎠⎟j

atoms

∑i

atoms

Page 5: Peer instruction questions on force fields and energy minimization

V (R) = 12 k R − Re( )2

A. Re = Rg + k∂V∂R

⎛⎝⎜

⎞⎠⎟ R=Rg

B. Re = Rg −1k

∂V∂R

⎛⎝⎜

⎞⎠⎟ R=Rg

C. Re = Rg − k∂ 2V∂R2

⎛⎝⎜

⎞⎠⎟ R=Rg

Hvilken  ligning  er  korrekt?  

Page 6: Peer instruction questions on force fields and energy minimization

V (R) = 12 k R − Re( )2

A. Re = Rg + k∂V∂R

⎛⎝⎜

⎞⎠⎟ R=Rg

B. Re = Rg −1k

∂V∂R

⎛⎝⎜

⎞⎠⎟ R=Rg

C. Re = Rg − k∂ 2V∂R2

⎛⎝⎜

⎞⎠⎟ R=Rg

Hvilken  ligning  er  korrekt?  

Page 7: Peer instruction questions on force fields and energy minimization

V (R) = 12 k R − Re( )2 Re = Rg −

1k

∂V∂R

⎛⎝⎜

⎞⎠⎟ R=Rg

Hvilken  ligning  er  korrekt?  

A. Re = Rg −∂ 3V∂R3

⎛⎝⎜

⎞⎠⎟ R=Rg

B. Re = Rg +∂ 2V∂R2

⎛⎝⎜

⎞⎠⎟ R=Rg

∂V∂R

⎛⎝⎜

⎞⎠⎟ R=Rg

C. Re = Rg −∂ 2V∂R2

⎛⎝⎜

⎞⎠⎟ R=Rg

−1∂V∂R

⎛⎝⎜

⎞⎠⎟ R=Rg

Page 8: Peer instruction questions on force fields and energy minimization

V (R) = 12 k R − Re( )2 Re = Rg −

1k

∂V∂R

⎛⎝⎜

⎞⎠⎟ R=Rg

Hvilken  ligning  er  korrekt?  

A. Re = Rg −∂ 3V∂R3

⎛⎝⎜

⎞⎠⎟ R=Rg

B. Re = Rg +∂ 2V∂R2

⎛⎝⎜

⎞⎠⎟ R=Rg

∂V∂R

⎛⎝⎜

⎞⎠⎟ R=Rg

C. Re = Rg −∂ 2V∂R2

⎛⎝⎜

⎞⎠⎟ R=Rg

−1∂V∂R

⎛⎝⎜

⎞⎠⎟ R=Rg