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Method of calculating band shape for molecular electronic spectra
Author(s) -
Pearl Greg M.,
Zerner M. C.,
Broo Anders,
McKelvey John
Publication year - 1998
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(199805)19:7<781::aid-jcc8>3.0.co;2-m
Subject(s) - spectral line , simple (philosophy) , oscillator strength , symmetry (geometry) , molecular physics , benzene , naphthalene , chemistry , atomic physics , computational chemistry , statistical physics , materials science , computational physics , physics , mathematics , geometry , quantum mechanics , philosophy , organic chemistry , epistemology
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