The low-lying electronic states of ReB.
J Mol Model
; 20(7): 2285, 2014 Jul.
Article
em En
| MEDLINE
| ID: mdl-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.
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MEDLINE
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En
Ano de publicação:
2014
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Article