Catalogo Articoli (Spogli Riviste)

OPAC HELP

Titolo:
Calculation of ground and excited state polarizabilities of unsubstituted and donor/acceptor polyenes: A comparison of the finite-field and sum-over-states methods
Autore:
Locknar, SA; Peteanu, LA; Shuai, ZG;
Indirizzi:
Carnegie Mellon Univ, Dept Chem, Pittsburgh, PA 15213 USA Carnegie Mellon Univ Pittsburgh PA USA 15213 em, Pittsburgh, PA 15213 USA Univ Mons, Ctr Res Mol Elect & Photon, B-7000 Mons, Belgium Univ Mons Mons Belgium B-7000 s Mol Elect & Photon, B-7000 Mons, Belgium
Titolo Testata:
JOURNAL OF PHYSICAL CHEMISTRY A
fascicolo: 14, volume: 103, anno: 1999,
pagine: 2197 - 2201
SICI:
1089-5639(19990408)103:14<2197:COGAES>2.0.ZU;2-0
Fonte:
ISI
Lingua:
ENG
Soggetto:
NONLINEAR-OPTICAL-PROPERTIES; BOND-LENGTH ALTERNATION; DONOR-ACCEPTOR POLYENES; CONJUGATED ORGANIC-MOLECULES; STARK SPECTROSCOPY; ELECTRONIC EXCITATIONS; SEMIEMPIRICAL CALCULATIONS; INTERMEDIATE NEGLECT; DIFFERENTIAL OVERLAP; MEROCYANINE DYE;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
57
Recensione:
Indirizzi per estratti:
Indirizzo: Peteanu, LA Carnegie Mellon Univ, Dept Chem, 4400 5th Ave, Pittsburgh, PA 15213 USA Carnegie Mellon Univ 4400 5th Ave Pittsburgh PA USA 15213 USA
Citazione:
S.A. Locknar et al., "Calculation of ground and excited state polarizabilities of unsubstituted and donor/acceptor polyenes: A comparison of the finite-field and sum-over-states methods", J PHYS CH A, 103(14), 1999, pp. 2197-2201

Abstract

In this manuscript, a relatively simple and inexpensive INDO/SCI finite-field (FF) method for calculating polarizabilities (alpha) is demonstrated togive good agreement with results obtained by both the INDO/MRD/SDCI sum-over-states routine and published results using the RPA method. The FF methodis as effective as the other techniques in predicting both ground and excited state alpha's in all substituted and unsubstituted polyenes studied. Weobserve the correlation described by Marder and co-workers between bond-order-alternation (BOA) and dipolar properties, such as the change in alpha between the ground and excited states (Delta alpha). In addition, qualitative, but not quantitative, agreement is seen between the calculated Delta alpha's of polar polyenes and those measured by Stark-effect spectroscopy.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 05/12/20 alle ore 23:27:52