The lowest singlet, triplet, and quintuplet electronic states of SiC

被引：12

作者：

Borin, AC ^{[1
]}

Gobbo, JP ^{[1
]}

Batista, RD ^{[1
]}

de Macedo, LGM ^{[1
]}

机构：

[1] Univ Sao Paulo, Inst Quim, BR-05508900 Sao Paulo, SP, Brazil

来源：

CHEMICAL PHYSICS | 2005年 / 312卷 / 1-3期

基金：

巴西圣保罗研究基金会;

关键词：

silicon carbide; excited electronic states; spectroscopic properties; multireference configuration interaction;

D O I：

10.1016/j.chemphys.2004.11.042

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A multireference configuration interaction (MRCI) approach, based on complete-active-space self-consistent-field (CASSCF) wave functions and correlation-consistent polarized-valence quintuple-zeta (cc-pV5Z) basis sets were employed to revise the lowest-lying singlet, triplet, and quintuplet electronic states of SiC, correlating with the two lowest-lying atomic dissociation channels. Besides describing the already known electronic states, excitation energies, equilibrium internuclear distances, dissociation energies, and spectroscopic constants for sixteen new electronic states will be reported. (c) 2004 Elsevier B.V. All rights reserved.

引用

页码：213 / 222

页数：10

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