Method of calculating band shape for molecular electronic spectra

Autor:	Michael C. Zerner, John M. McKelvey, Anders Broo, Greg M. Pearl
Rok vydání:	1998
Předmět:	Computational Mathematics Oscillator strength Chemistry Simple (abstract algebra) Atomic electron transition Band shape ZINDO General Chemistry Solvent effects Atomic physics Symmetry (physics) Spectral line
Zdroj:	Journal of Computational Chemistry. 19:781-796
ISSN:	1096-987X 0192-8651
DOI:	10.1002/(sici)1096-987x(199805)19:7<781::aid-jcc8>3.0.co;2-m
Popis:	A method for approximating the band shape of molecular electronic transitions based on a single geometric configuration is described. The band shape is modeled using an empirical parameter to estimate the width at half-height for each transition. In addition to generating a shape for allowed transitions, a procedure is developed for approximating the oscillator strength for the symmetry forbidden bands. The results obtained using these two approximations are then compared with experimental spectra and to the results obtained from stochastic methods for simple organic molecules, such as benzene, naphthalene, and the diazobenzenes. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 781–796, 1998
Databáze:	OpenAIRE
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