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Anharmonic oscillator model of overtone spectra for D 3 h symmetry molecules
Author(s) -
Wang YiFei,
Liang YingQiu,
Tang AoQing
Publication year - 1991
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.19910090401
Subject(s) - overtone , anharmonicity , chemistry , symmetry (geometry) , molecule , potential energy , morse potential , eigenvalues and eigenvectors , morse code , coupling (piping) , vibration , molecular vibration , normal mode , spectral line , molecular physics , atomic physics , computational chemistry , quantum mechanics , physics , geometry , mechanical engineering , organic chemistry , electrical engineering , engineering , mathematics
The bond stretching vibrations of XF 5 molecules with D 3 h symmetry are treated computationally on the Morse oscillator model in which the bond oscillators are coupled harmonically. Each calculation involves four parameters for two types of Morse potential and three parameters for the kinetic‐energy, potential coupling terms. The eigenvalue formula for overtone and combination states up to three are presented and can be used to predict all the vibrational energy levels from local mode molecules through normal mode molecules. For PF 5 , AsF 5 and VF 5 , the coupled Morse oscillator model gives a prediction in good agreement with the experimental data.