Simple semiclassical adiabatic calculation of anharmonic cross constants of a vibrational spectral fit

A simple classical adiabatic procedure, implemented with an EBK semiclassical quantization, permits the calculation of first order cross anharmonic constants of a vibrational spectral fit and shows their dependence on the anharmonicity of the coupling and not on the intrinsic anharmonicity of the mo...

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Veröffentlicht in:The Journal of chemical physics 1988-05, Vol.88 (10), p.6674-6675
Hauptverfasser: Fairen, Victor, Lopez, Vicente
Format: Artikel
Sprache:eng
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Zusammenfassung:A simple classical adiabatic procedure, implemented with an EBK semiclassical quantization, permits the calculation of first order cross anharmonic constants of a vibrational spectral fit and shows their dependence on the anharmonicity of the coupling and not on the intrinsic anharmonicity of the modes. These first order corrections are identical to those obtained with a quantum mechanical approach.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.454409