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Titolo:
Ab-initio study on low-lying states of the TiSi molecule
Autore:
Tomonari, M; Tanaka, K;
Indirizzi:
NEC Corp Ltd, Fundamental Res Labs, Tsukuba, Ibaraki 3058501, Japan NEC Corp Ltd Tsukuba Ibaraki Japan 3058501 sukuba, Ibaraki 3058501, Japan Hokkaido Univ, Grad Sch Sci, Div Chem, Sapporo, Hokkaido 0600811, Japan Hokkaido Univ Sapporo Hokkaido Japan 0600811 oro, Hokkaido 0600811, Japan
Titolo Testata:
THEORETICAL CHEMISTRY ACCOUNTS
fascicolo: 3, volume: 106, anno: 2001,
pagine: 188 - 193
SICI:
1432-881X(200107)106:3<188:ASOLSO>2.0.ZU;2-N
Fonte:
ISI
Lingua:
ENG
Soggetto:
COUPLED-PAIR APPROXIMATION; GAUSSIAN-BASIS SETS; EXCITED CONFIGURATION-INTERACTION; ELECTRONIC-STRUCTURE; ATOMS; SCHEME; CVD; F-2;
Keywords:
multireference single and double excitation; configuration interaction; multireference coupled-pair approximation; spectroscopic constants; dissociation energy;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
34
Recensione:
Indirizzi per estratti:
Indirizzo: Tomonari, M NEC Corp Ltd, Fundamental Res Labs, 34 Miyukigaoka, Tsukuba, Ibaraki 3058501, Japan NEC Corp Ltd 34 Miyukigaoka Tsukuba Ibaraki Japan 3058501 apan
Citazione:
M. Tomonari e K. Tanaka, "Ab-initio study on low-lying states of the TiSi molecule", THEOR CH AC, 106(3), 2001, pp. 188-193

Abstract

The electronic structure of the TiSi molecule was examined using two typesof multireference single and double excitation configuration Interactions with highly extended basis sets, one including valence correlation and the other including valence and core-valence correlation. A multireference coupled-pair approximation (MRCPA) was further applied to the latter. The calculations suggest a (5)Delta ground state, and the lowest excited state is (3)Pi and is only slightly (0.12 eV as estimated by MRC-PA) above the ground state. The spectroscopic constants of the low-lying (1)Delta, (3)Delta, (1)Pi, (5)Pi, and (7)Sigma (+) states as well as the (5)Delta ground state andthe (3)Pi excited states were evaluated, and we found that the molecule has only a weak a bond and that six of the eight valence electrons essentially do not contribute to the bonding. The bonding nature of TiSi in these states is discussed in comparison with the TiC molecule.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 05/04/20 alle ore 03:06:01