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Titolo:
Ab initio calculations of electronically excited states of cyano-substituted polyacetylene cations
Autore:
Lee, JM; Adamowicz, L;
Indirizzi:
Univ Arizona, Dept Chem, Tucson, AZ 85721 USA Univ Arizona Tucson AZ USA 85721 Arizona, Dept Chem, Tucson, AZ 85721 USA
Titolo Testata:
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
fascicolo: 4, volume: 57, anno: 2001,
pagine: 897 - 906
SICI:
1386-1425(20010315)57:4<897:AICOEE>2.0.ZU;2-5
Fonte:
ISI
Lingua:
ENG
Soggetto:
2ND-ORDER PERTURBATION-THEORY; NEUTRAL-NEUTRAL REACTIONS; CROSSED-BEAM REACTION; INTERSTELLAR SPACE; ABSORPTION-SPECTRA; DIPOLE-MOMENTS; NEON MATRICES; CYANOACETYLENE; TMC-1; MOLECULES;
Keywords:
polyacetylene cations; transitions energies; electronic excitations; complete active space self-consistent field method (CASSCF); interstellar species;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
35
Recensione:
Indirizzi per estratti:
Indirizzo: Adamowicz, L Univ Arizona, Dept Chem, Tucson, AZ 85721 USA Univ Arizona Tucson AZ USA 85721 Chem, Tucson, AZ 85721 USA
Citazione:
J.M. Lee e L. Adamowicz, "Ab initio calculations of electronically excited states of cyano-substituted polyacetylene cations", SPECT ACT A, 57(4), 2001, pp. 897-906

Abstract

The transition energies for the lowest energy pi --> pi* electronic excitations are calculated with the complete active space self-consistent field method (CASSCF) and with the complete active space second-order perturbationtheory method (CASPT2) for the linear cyano-substituted polyacetylene cations, H-C-n-CN+, n = 4-11, and NC-C-n-CN+ n = 2-10. These systems are modelsfor an important class of interstellar species. We demonstrate the utilityof the theoretical calculations in assigning the experimental spectra. (C)2001 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 27/09/20 alle ore 13:28:24