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General anharmonic local mode approach to molecular vibrations
Author(s) -
Lemus R.,
Frank A.
Publication year - 1999
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1999)75:4/5<465::aid-qua13>3.0.co;2-t
Subject(s) - anharmonicity , morse code , harmonic oscillator , vibration , morse potential , algebraic number , harmonic , mode (computer interface) , molecular vibration , physics , matrix (chemical analysis) , quantum mechanics , eigenvalues and eigenvectors , molecule , classical mechanics , chemistry , mathematics , mathematical analysis , computer science , telecommunications , chromatography , operating system
An algebraic approach to describe the vibrational excitations of molecules is presented. The model is established in a local mode scheme and involves an anharmonization procedure in which the local harmonic oscillators associated to each internal degree of freedom are substituted by Morse oscillators through the introduction of U (2) algebras. This anharmonization corresponds exactly to the dominant Morse matrix elements involved in the harmonically coupled anharmonic oscillator (HCAO) model introduced by Child and Lawton. An application to methane is presented. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 75: 465–481, 1999