The low-lying electronic states of ReB

被引：0
|
作者：
Antonio Carlos Borin
João Paulo Gobbo
César Augusto Milani Castro
机构：
[1] Universidade de São Paulo,NAP
来源：
Journal of Molecular Modeling | 2014年 / 20卷
关键词：
Chemical bonding; Electronic structure; ReB; Transition metal borides;
D O I：
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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-ζ ANO-RCC basis sets. Spectroscopic constants, potential energy curves, wavefunctions, and Mulliken population analysis are given. The ground state of ReB is of X5Σ+ symmetry (Re = 1.817 Å, ωe = .909 cm−1, and μ = 2.87 D), giving rise to a Ω = 0+ ground state after including spin-orbit coupling.
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