Electronic Bases of Molecular Vibrations. III. Ab Initio Calculations of H2+ and H2 Force Constants

1966 ◽  
Vol 44 (2) ◽  
pp. 844-845 ◽  
Author(s):  
William R. Ross ◽  
Paul Phillipson
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Force Constants ◽  
Molecular Vibrations

Ab initio calculations and INS measurements of phonons and molecular vibrations in a model peptide compound – urea

2003 ◽  
Vol 291 (1) ◽  
pp. 53-60 ◽  
Author(s):  
M.R. Johnson ◽  
K. Parlinski ◽  
I. Natkaniec ◽  
B.S. Hudson
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Molecular Vibrations ◽  
Model Peptide

AB initio calculations of CH3OH vibrational force constants

1974 ◽  
Vol 4 (1) ◽  
pp. 157-160 ◽  
Author(s):  
E. Taillandier ◽  
D.J. David
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Force Constants

Kraftkonstanten von N-Chlor-Dichlormethylenimin Cl—N=CCl2 / Force Constants of Cl—N=CCl2

1981 ◽  
Vol 36 (4) ◽  
pp. 391-394 ◽  
Author(s):  
K. Kalcher ◽  
W. Kosmus
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Charge Distribution ◽  
Force Constants

GVFF and ab initio calculations are reported for ClNCCl2. The force constants for the Cl-N and C-Cl bonds show significantly higher values than those of similar compounds, fCN is lower. The charge distribution obtained by ab initio calculations support these results

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