Electronic Structure of the Ground and Low-Lying Electronic States of MoB and MoB(+)

Multiconfigurational second-order perturbation theory (CASSCF//CASPT2) and quadruple-zeta ANO-RCC basis sets were employed to investigate the ground and low-lying electronic states of MoB and MoB(+). Spectroscopic constants, potential energy curves, wavefunctions, Mulliken population analyses, and ionization energies are given. The ground state of MoB is of X(6)Pi symmetry (R(e) = 1.968 angstrom, omega(e) = 664 cm(-1), and mu = 2.7 D), giving rise to a Omega = 7/2 ground state after including spin-orbit coupling. For MoB(+), the ground state is computed to be of X(7)Sigma(+) symmetry (R(e) = 2.224 angstrom, omega(e) = 141 cm(-1), and mu = 1.2 D), with an adiabatic ionization energy of 7.19 eV and a vertical one of 7.53 eV. (C) 2011 Wiley Periodicals, Inc. Int J Quantum Chem 111: 3362-3370, 2011

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

CNPq (Conselho Nacional de Desenvolvimento Cientifico and Tecnologico)

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

FAPESP (Fundacao de Amparo a Pesquisa do Estado de Sao Paulo)

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

CAPES (Coordenacao de Aperfeicoamento de Pessoal de Nivel Superior)