Force field analysis for point group Dh


Number of atoms: 5


Your 3N representation

E 2C v i 2S C'2
15 5+ 10cos() 5 -3 -1+2cos() -1

can be reduced to

A1g=+g A2g=-g E1g=g E2g=g E3g=g E4g=g A1u=+u A2u=-u E1u=u E2u=u E3u=u E4u=u
2 0 2 0 0 0 3 0 3 0 0 0

Substraction of translational and rotational contributions results in

A1g=+g A2g=-g E1g=g E2g=g E3g=g E4g=g A1u=+u A2u=-u E1u=u E2u=u E3u=u E4u=u
2 0 1 0 0 0 2 0 2 0 0 0


Infrared and Raman activities (harmonic approximation)
Method A1g=+g A2g=-g E1g=g E2g=g E3g=g E4g=g A1u=+u A2u=-u E1u=u E2u=u E3u=u E4u=u
Infrared - - - - - - + - + - - -
Raman + - + + - - - - - - - -

Number of force field parameters
Force field No. 1 No. 2 No. 3
linear 10 10 2
quadratic 100 55 10
cubic 1000 220 22
quartic 10000 715 64
No. 1 : Total number of force constants .
No. 2 : Total number of force constants k.
No. 3 : Total number of nonvanishing force constants k.

Symmetry properties of force field parameters
Force field A1g=+g A2g=-g E1g=g E2g=g E3g=g E4g=g A1u=+u A2u=-u E1u=u E2u=u E3u=u E4u=u
linear 2 0 1 0 0 0 2 0 2 0 0 0
quadratic 10 1 6 4 0 0 6 2 6 2 0 0
cubic 22 6 26 12 6 0 22 6 22 12 4 0
quartic 64 21 66 48 20 9 52 24 66 42 20 6

Number of independant internal coordinates 2

Literature



Character tables for chemically important point groups Computational Laboratory for Analysis, Modeling and Visualization Constructor University Bremen
Last update November, 21th 2023 by A. Gelessus, Impressum, Datenschutzerklärung/DataPrivacyStatement