The lowest singlet and triplet electronic states of NiC revised

被引：16

作者：

Borin, AC

de Macedo, LGM

机构：

[1] Univ Sao Paulo, Inst Quim, BR-01498 Sao Paulo, SP, Brazil

[2] Univ Sao Paulo, Inst Quim Sao Carlos, Dept Quim Fis Mol, BR-13560970 Sao Carlos, SP, Brazil

来源：

CHEMICAL PHYSICS LETTERS | 2004年 / 383卷 / 1-2期

基金：

巴西圣保罗研究基金会;

关键词：

D O I：

10.1016/j.cplett.2003.11.002

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, with extended basis sets such as Watchers' (14s 11p 6d 3f)/[8s 6p 4d 1f] for nickel and correlation-consistent polarized-valence triple-zeta (cc-pVTZ) for carbon, were employed to revise the lowest-lying singlet and triplet electronic states of NiC. The energetic ordering (T-e values in parenthesis) of the electronic states, X(1)Sigma(+), a(3)Pi (7882 cm(-1)), A(1)Pi (9427 cm(-1)), B(1)Phi (10 156 cm(-1)), b(3)Phi (10 689 cm(-1)), C(3)Sigma(+) (10 835 cm(-1)), C(1)Delta (14 352 cm(-1)), and d(3)Delta (14 363 cm(-1)), was found to be in variance with that obtained previously at the CASSCF level, re-emphasizing the need of including nondynamical and dynamic correlations effects into the wave function of systems containing transition metals. (C) 2003 Elsevier B.V. All rights reserved.

引用

页码：53 / 58

页数：6

共 30 条

[1] EXCITATION-ENERGIES IN THE NICKEL ATOM STUDIED WITH THE COMPLETE ACTIVE SPACE SCF METHOD AND 2ND-ORDER PERTURBATION-THEORY [J].