Simple model for the description of anharmonic vibrations of polyatomic molecules

2007 ◽  
Vol 48 (1) ◽  
pp. 16-20 ◽  
Author(s):  
L. A. Gribov ◽  
V. A. Dementiev
Keyword(s):  
Simple Model ◽  
Polyatomic 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.

Vibrational theory of polyatomic molecules: energy levels of CH4/CD4 and CH3Cl/CD3Cl

1979 ◽  
Vol 57 (17) ◽  
pp. 2321-2324 ◽  
Author(s):  
Jan Bron ◽  
R. Wallace
Keyword(s):  
Simple Model ◽  
Energy Levels ◽  
Polyatomic Molecules ◽  
Triatomic Molecules ◽  
Combination Bands ◽  
Good Agreement

A relatively simple model, previously used to describe polyatomic vibrations of nonlinear triatomic molecules, has been employed to evaluate the fundamentals, first overtones and combination bands of CX4 and CX3Cl (X = H, D). Relatively good agreement is obtained between calculated and observed frequencies. Interesting splittings of certain overtone and combination bands result from these calculations.

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