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Method of calculating band shape for molecular electronic spectra

โœ Scribed by Pearl, Greg M.; Zerner, M. C.; Broo, Anders; McKelvey, John

Publisher
John Wiley and Sons
Year
1998
Tongue
English
Weight
566 KB
Volume
19
Category
Article
ISSN
0192-8651

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โœฆ Synopsis

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.

๐Ÿ“œ SIMILAR VOLUMES

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