Ab initio study of vibrational frequencies, force field and normal coordinate analysis of the cis- and trans-isomets of nitrosomethanol

1989 ◽  
Vol 7 (2) ◽  
pp. 97-104
Author(s):  
Jian-Guo Yu ◽  
Ruo-Zhuang Liu
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Vibrational Frequencies ◽  
Normal Coordinate Analysis ◽  
Ab Initio Study ◽  
Normal Coordinate ◽  
Cis And Trans

Normalkoordinatenanalyse und mittlere Schwingungsamplituden für Cl5SbOPCl3 , Cl5NbOPCl3 und Cl5TaOPCl3

1978 ◽  
Vol 33 (6) ◽  
pp. 709-713 ◽  
Author(s):  
Wolfgang Brockner ◽  
Bjørg N. Cyvin ◽  
Sven J. Cyvin
Keyword(s):  
Potential Energy ◽  
Energy Distribution ◽  
Force Field ◽  
Vibrational Frequencies ◽  
Normal Coordinate Analysis ◽  
Potential Energy Distribution ◽  
Normal Coordinate ◽  
Symmetry Coordinates ◽  
Initial Force

Abstract A normal coordinate analysis was performed for some Cl5MOPCl3 molecules (M = Sb, Nb, Ta). The final force field in terms of a described set of symmetry coordinates is reported for Cl5SbOPCl3. The initial force field for Cl5SbOPCl3 was applied to calculate the vibrational frequencies of the Cl5NbOPCl3 and Cl5TaOPCl3 adducts. An assignment of the vibrational frequencies of the title compounds and the corresponding potential energy distribution terms are given for Cl5SbOPCl3 . For the Cl5SbOPCl3

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