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Titolo:
Ab initio CI study on electronically excited stilbene
Autore:
Amatatsu, Y;
Indirizzi:
Akita Univ, Fac Engn & Resource Sci, Akita 0108502, Japan Akita Univ Akita Japan 0108502 Engn & Resource Sci, Akita 0108502, Japan
Titolo Testata:
THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
, volume: 462, anno: 1999,
pagine: 311 - 316
SICI:
0166-1280(19990402)462:<311:AICSOE>2.0.ZU;2-1
Fonte:
ISI
Lingua:
ENG
Soggetto:
INTRAMOLECULAR VIBRATIONAL REDISTRIBUTION; TRANS-STILBENE; PICOSECOND DYNAMICS; SUPERSONIC BEAMS; STATE DYNAMICS; PHOTOISOMERIZATION; 1,2-DIPHENYLCYCLOALKENES; ISOMERIZATION; SPECTROSCOPY; SPECTRA;
Keywords:
ab initio molecular orbital calculation; stilbene; geometry optimization; excited states; phenyl torsional potential;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
29
Recensione:
Indirizzi per estratti:
Indirizzo: Amatatsu, Y AkitaJapan, Fac Engn & Resource Sci, Tegata Gakuen Cho 1-1, Akita 0108502, Akita Univ Tegata Gakuen Cho 1-1 Akita Japan 0108502 0108502,
Citazione:
Y. Amatatsu, "Ab initio CI study on electronically excited stilbene", THEOCHEM, 462, 1999, pp. 311-316

Abstract

Ab initio configuration interaction calculations have been performed to examine the electronic structure of trans- and cis-stilbene. The optimized structure of trans-stilbene in S-0 is characterized as a molecule in which phenyl groups are connected with the ethylenic part through normal C-C singlebonds but not that in which the rr-conjugated system is wholly delocalizedover a molecule. The low-lying excited states, S-1, S-2, and S-3 states ofthe trans-form as well as the cis-one at the equilibrium geometry are mainly derived from pi-pi* single excitations. (C) 1999 Elsevier Science B.V. All rights reserved.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 03/07/20 alle ore 22:57:36