ReB的低电子态

The low-lying electronic states of ReB.

作者信息

Borin Antonio Carlos, Gobbo João Paulo, Castro César Augusto Milani

机构信息

NAP-PhotTech the USP Consortium for Photochemical Technology Instituto de Química Departamento de Química Fundamental, Universidade de São Paulo, Av. Prof. Lineu Prestes 748, 05508-000, São Paulo, Brazil,

出版信息

J Mol Model. 2014 Jul;20(7):2285. doi: 10.1007/s00894-014-2285-6. Epub 2014 Jun 26.

DOI:10.1007/s00894-014-2285-6

PMID:24965932

Abstract

The ground and low-lying electronic states of ReB were studied at the CASPT2//CASSCF level (multiconfigurational second-order perturbation theory) and quadruple-ζ 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)Σ(+) symmetry (R e = 1.817 Å, ω e = .909 cm(-1), and μ = 2.87 D), giving rise to a Ω = 0(+) ground state after including spin-orbit coupling.

摘要

采用CASPT2//CASSCF水平（多组态二阶微扰理论）和四重ζANO-RCC基组研究了ReB的基态和低电子态。给出了光谱常数、势能曲线、波函数和穆利肯布居分析。ReB的基态具有X(5)Σ(+)对称性（Re = 1.817 Å，ωe = 0.909 cm(-1)，μ = 2.87 D），在考虑自旋-轨道耦合后产生Ω = 0(+)基态。