A New Approach to Vibrational Analysis of Large Molecules by Density Functional Theory: Wavenumber-Linear Scaling Method

Autor:	Kumi Takeda, Hiroshi Yoshida, and Akito Ehara, Hiroatsu Matsuura, Junko Okamura
Rok vydání:	2002
Předmět:	Chemistry Anharmonicity Diatomic molecule Molecular physics Ion Physics::Fluid Dynamics Computational chemistry Normal mode Linear scale Wavenumber Density functional theory Physics::Chemical Physics Physical and Theoretical Chemistry Nonlinear Sciences::Pattern Formation and Solitons Scaling
Zdroj:	The Journal of Physical Chemistry A. 106:3580-3586
ISSN:	1520-5215 1089-5639
DOI:	10.1021/jp013084m
Popis:	Normal vibration calculations were performed on 164 basic organic and inorganic compounds by the density functional method of B3LYP/6-311+G** using the wavenumber-linear scaling (WLS) method, in which essentially only one parameter is involved for the whole wavenumber region. The average deviation of the WLS-scaled calculated wavenumbers from the observed wavenumbers for a total of 1223 normal modes was 3.4%. The present results and the previous results on 205 compounds have shown the high performance of the WLS method in vibrational analysis of a variety of compounds. The effect of anharmonicity on the observed wavenumbers was examined on the basis of the calculated wavenumbers for 224 diatomic molecules and ions in comparison with their experimental harmonic wavenumbers. The results indicate that the larger positive deviations of the unscaled calculated wavenumbers from the observed values at higher wavenumbers are attributed almost exclusively to the neglect of anharmonicity in the calculated wavenumbe...
Databáze:	OpenAIRE
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