ISSN:
0192-8651
Keywords:
density of states
;
counting algorithm
;
hot bands
;
transition energy levels
;
fine structures
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
The KDB energy level counting algorithm [M. J. H. Kemper, J. M. F. Van Dijk, and H. M. Buck, Chem. Phys. Lett., 53, 21 (1978)] has been modified such as to generate simultaneously the internal energy levels in two different states. Such algorithms are necessary for a description of the temperature dependence of the rotovibronic fine structure of electronic transitions as well as the rotatory fine structure of vibrational spectra. The performance of two versions of the algorithms as well as extensions to restrict the generation scheme to selected modes are discussed. © 1997 John Wiley & Sons, Inc. J Comput Chem 18: 1312-1319, 1997
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
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