An efficient ab initio method for computing infrared and Raman intensities: Application to ethylene

1979 ◽  
Vol 70 (4) ◽  
pp. 2014-2016 ◽  
Author(s):  
Andrew Komornicki ◽  
James W. McIver
Keyword(s):  
Ab Initio ◽  
Ab Initio Method ◽  
Raman Intensities ◽  
Infrared And Raman Intensities

Raman intensities in polyphenyls: An ab-initio study

2003 ◽  
Vol 135-136 ◽  
pp. 359-360 ◽  
Author(s):  
G. Heimel ◽  
D. Somitsch ◽  
P. Knoll ◽  
E. Zojer
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
Raman Intensities

Calculating Fundamental Vibrational Frequencies of Rutile by Combining Ab Initio Method with GF Matrix Method

1994 ◽  
Vol 05 (02) ◽  
pp. 299-301
Author(s):  
Lin Libin ◽  
Zheng Xiangyin
Keyword(s):  
Experimental Data ◽  
Ab Initio ◽  
Matrix Method ◽  
Cluster Model ◽  
Normal Modes ◽  
Vibrational Frequencies ◽  
Ab Initio Method ◽  
Environment Factor ◽  
Factor Α ◽  
Good Agreement

Based on cluster model, we have calculated the fundamental vibrational frequencies of rutile by combining ab initio method and Wilson’s GF-matrix method. In the calculation, we have introduced the concept of environment factor α to correct the force field of the cluster model. The results of calculation are in good agreement to the experimental data and the normal modes give us clear physical picture of the crystal vibration.

Comparative Study of Li, Na, and K Adsorptions on Graphite by Using ab Initio Method

Langmuir ◽  
2004 ◽  
Vol 20 (24) ◽  
pp. 10751-10755 ◽  
Author(s):  
Z. H. Zhu ◽  
G. Q. Lu
Keyword(s):  
Comparative Study ◽  
Ab Initio ◽  
Ab Initio Method

Study on IR Spectral Parameters of NO by Ab Initio Method

2021 ◽  
Vol 41 (2) ◽  
pp. 0230001
Author(s):  
杨全顺 Yang Quanshun ◽  
江涛 Jiang Tao ◽  
李辉 Li Hui ◽  
高铁锁 Gao Tiesuo
Keyword(s):  
Ab Initio ◽  
Ab Initio Method ◽  
Spectral Parameters

Effective bond charges from infrared and Raman intensities

1997 ◽  
Vol 408-409 ◽  
pp. 57-62 ◽  
Author(s):  
B. Galabov ◽  
T. Dudev ◽  
S. Ilieva
Keyword(s):  
Raman Intensities ◽  
Infrared And Raman Intensities
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