ISSN:
0192-8651
Keywords:
molecular electronic spectroscopy
;
band shape
;
solvent effects
;
stochastic methods
;
ZINDO
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
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
Additional Material:
8 Ill.
Type of Medium:
Electronic Resource
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