The low-lying electronic states of ReB

被引：8
|
作者：
Borin, Antonio Carlos [1 ]
Gobbo, Joao Paulo [1 ]
Milani Castro, Cesar Augusto [1 ]
机构：
[1] Univ Sao Paulo, Inst Quim Dept Quim Fundamental, NAP PhotTech USP Consortium Photochem Technol, BR-05508000 Sao Paulo, Brazil
来源：
JOURNAL OF MOLECULAR MODELING | 2014年 / 20卷 / 07期
基金：
巴西圣保罗研究基金会;
关键词：
Chemical bonding; Electronic structure; ReB; Transition metal borides; 2ND-ORDER PERTURBATION-THEORY; BASIS-SETS; TRANSITION; DIMERS; ATOMS;
D O I：
10.1007/s00894-014-2285-6
中图分类号：
Q5 [生物化学]; Q7 [分子生物学];
学科分类号：
071010 ; 081704 ;
摘要：
The ground and low-lying electronic states of ReB were studied at the CASPT2//CASSCF level (multiconfigurational second-order perturbation theory) and quadruple-zeta ANO-RCC basis sets. Spectroscopic constants, potential energy curves, wavefunctions, and Mulliken population analysis are given. The ground state of ReB is of X-5 Sigma(+) symmetry (R-e= 1.817 angstrom,omega(e)=.909 cm(-1), and mu = 2.87 D), giving rise to a Omega= 0(+) ground state after including spin-orbit coupling.
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页数：5
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