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Titolo:
Correlated ground-state ab initio calculations of polymethineimine
Autore:
Abdurahman, A; Shukla, A; Dolg, M;
Indirizzi:
Max Planck Inst Phys Komplexer Syst, D-01187 Dresden, Germany Max Planck Inst Phys Komplexer Syst Dresden Germany D-01187 den, Germany
Titolo Testata:
CHEMICAL PHYSICS
fascicolo: 2-3, volume: 257, anno: 2000,
pagine: 301 - 310
SICI:
0301-0104(20000715)257:2-3<301:CGAICO>2.0.ZU;2-B
Fonte:
ISI
Lingua:
ENG
Soggetto:
ALL-TRANS POLYMETHINEIMINE; HARTREE-FOCK APPROACH; ELECTRONIC-STRUCTURE; COHESIVE PROPERTIES; COUPLED-CLUSTER; POLYMERS; POLYCARBONITRILE; ABINITIO;
Keywords:
polymers; polymethineimine; polycarbonitrile; electron correlations;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
26
Recensione:
Indirizzi per estratti:
Indirizzo: Dolg, M Max Planck Inst Phys Komplexer Syst, Nothnitzer Str 38, D-01187 Dresden, Germany Max Planck Inst Phys Komplexer Syst Nothnitzer Str 38 Dresden Germany D-01187
Citazione:
A. Abdurahman et al., "Correlated ground-state ab initio calculations of polymethineimine", CHEM PHYS, 257(2-3), 2000, pp. 301-310

Abstract

xAb initio restricted Hartree-Fock and various types of correlated calculations were performed on all three isomers of polymethineimine [CHN](infinity) using 6-31G** basis sets. Starting from the Bloch-orbital-based Hartree-Fock results, the electron correlation contributions to the ground state energies were calculated by considering finite clusters of increasing size modelling the infinite system. Correlation methods such as Maller-Plesset second-order perturbation theory and coupled-cluster theory with singles and doubles, including a perturbative estimate of triples, were employed. At alllevels of theory, and in contrast to the isoelectronic polyacetylene, the cis-transoid form of polymethineimine is found to be the lowest in energy. A Wannier-orbital-based and a Bloch-orbital-based Hartree-Fock approach have been tested for the equidistant all-trans form and the convergence of subsequent correlation calculations depending on the bond alternation and cluster size has been investigated. (C) 2000 Elsevier Science B.V. All rights reserved.

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Documento generato il 25/11/20 alle ore 07:35:50