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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

The low-lying electronic states of ReB

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Author(s):
Borin, Antonio Carlos [1] ; Gobbo, Joao Paulo [1] ; Milani Castro, Cesar Augusto [1]
Total Authors: 3
Affiliation:
[1] Univ Sao Paulo, Inst Quim Dept Quim Fundamental, NAP PhotTech USP Consortium Photochem Technol, BR-05508000 Sao Paulo - Brazil
Total Affiliations: 1
Document type: Journal article
Source: Journal of Molecular Modeling; v. 20, n. 7 JUL 2014.
Web of Science Citations: 1
Abstract

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. (AU)

FAPESP's process: 10/16043-2 - Photophysics of analogous of nucleic acid bases
Grantee:Joao Paulo Gobbo
Support Opportunities: Scholarships in Brazil - Post-Doctoral