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Titolo:
ELECTRON CORRELATION AND THE STRUCTURE OF 1-HYDROTRIOXY AND 2-HYDROTRIOXY - AN AB-INITIO AND DENSITY-FUNCTIONAL APPROACH
Autore:
VINCENT MA; HILLIER IH; BURTON NA;
Indirizzi:
UNIV MANCHESTER,DEPT CHEM,OXFORD RD MANCHESTER M13 9PL LANCS ENGLAND UNIV MANCHESTER,MANCHESTER COMP CTR MANCHESTER M13 9PL LANCS ENGLAND
Titolo Testata:
Chemical physics letters
fascicolo: 1-2, volume: 233, anno: 1995,
pagine: 111 - 114
SICI:
0009-2614(1995)233:1-2<111:ECATSO>2.0.ZU;2-B
Fonte:
ISI
Lingua:
ENG
Soggetto:
MOLECULAR-ORBITAL METHODS; GAUSSIAN-TYPE BASIS; POTENTIAL FUNCTION; ORGANIC-MOLECULES; ENERGIES; WATER; OZONE;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
22
Recensione:
Indirizzi per estratti:
Citazione:
M.A. Vincent et al., "ELECTRON CORRELATION AND THE STRUCTURE OF 1-HYDROTRIOXY AND 2-HYDROTRIOXY - AN AB-INITIO AND DENSITY-FUNCTIONAL APPROACH", Chemical physics letters, 233(1-2), 1995, pp. 111-114

Abstract

The predicted structures of the 1- and 2-hydrotrioxy radical are similar at the Brueckner doubles and density functional (B-LYP) levels of theory, but differ from those found using ab initio methods employing a lower level of electron correlation.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 27/11/20 alle ore 15:44:15