Variational method for calculating the anharmonic vibrations of polyatomic molecules using a combined morse-anharmonic basis taking into account the fragmentary structure of molecules

1995 ◽  
Vol 36 (2) ◽  
pp. 204-209 ◽  
Author(s):  
A. I. Pavlyuchko
Keyword(s):  
Variational Method ◽  
Polyatomic Molecules ◽  
Fragmentary Structure ◽  
Structure Of Molecules ◽  
Anharmonic Vibrations

An internal coordinate model for molecular vibrations: the energy levels of H2O and H2S and related isotopic molecules

1978 ◽  
Vol 56 (16) ◽  
pp. 2167-2172 ◽  
Author(s):  
Jan Bron ◽  
R. Wallace
Keyword(s):  
Potential Function ◽  
Energy Levels ◽  
Vibrational Analysis ◽  
Polyatomic Molecules ◽  
Bending Vibration ◽  
Relative Simplicity ◽  
Anharmonic Vibrations ◽  
Vibrational Excitations ◽  
Coordinate Model ◽  
Good Agreement

Refinement of a previously described model for describing the anharmonic vibrations of polyatomic molecules is presented. The nonlinear molecules XY2 (H2O, D2O, H2S, D2S) are used as examples and it is shown that quite good agreement with the observed spectrum can be obtained for the first twenty vibrational excitations with a six parameter potential function. Apart from its relative simplicity, the main improvement over previously reported work is the inclusion of the bending vibration within the formalism and refinement of the form of potential. It is pointed out that the model is readily extendable to the vibrational analysis of larger molecules.

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