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Titolo:
A GENETIC ALGORITHM APPROACH TO FITTING POLYATOMIC SPECTRA VIA GEOMETRY SHIFTS
Autore:
DODS J; GRUNER D; BRUMER P;
Indirizzi:
UNIV TORONTO,DEPT CHEM,CHEM PHYS THEORY GRP,80 ST GEORGE ST TORONTO ON M5S 1A1 CANADA
Titolo Testata:
Chemical physics letters
fascicolo: 6, volume: 261, anno: 1996,
pagine: 612 - 619
SICI:
0009-2614(1996)261:6<612:AGAATF>2.0.ZU;2-T
Fonte:
ISI
Lingua:
ENG
Soggetto:
INTRAMOLECULAR VIBRATIONAL REDISTRIBUTION; JET-COOLED ALKYLBENZENES; MOLECULES; SPECTROSCOPY; OPTIMIZATION; RELAXATION; DYNAMICS;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
23
Recensione:
Indirizzi per estratti:
Citazione:
J. Dods et al., "A GENETIC ALGORITHM APPROACH TO FITTING POLYATOMIC SPECTRA VIA GEOMETRY SHIFTS", Chemical physics letters, 261(6), 1996, pp. 612-619

Abstract

Discrepancies between experimental and theoretical fluorescence/absorption spectra are minimized using a genetic algorithm to shift the calculated excited electronic surface position, The method depends on theextreme sensitivity of polyatomic Franck-Condon factors to the geometrical shift that molecules undergo upon electronic excitation and on the power of genetic algorithms to rapidly locate the required origin shift. Examples of harmonic alkylbenzene Franck-Condon spectra are usedto illustrate the method.

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Documento generato il 09/07/20 alle ore 16:12:51