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Electronic structure of the ground and low-lying electronic states of MoB and MoB+

✍ Scribed by Antonio Carlos Borin; João Paulo Gobbo

Publisher
John Wiley and Sons
Year
2011
Tongue
English
Weight
172 KB
Volume
111
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

Multiconfigurational second‐order perturbation theory (CASSCF//CASPT2) and quadruple‐ζ 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^Π symmetry (R~e~ = 1.968 Å, ω~e~ = 664 cm^−1^, and μ = 2.7 D), giving rise to a Ω = 7/2 ground state after including spin‐orbit coupling. For MoB^+^, the ground state is computed to be of X^7^ Σ^+^ symmetry (R~e~ = 2.224 Å, ω~e~ = 141 cm^−1^, and μ = 1.2 D), with an adiabatic ionization energy of 7.19 eV and a vertical one of 7.53 eV. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem 111:3362–3370, 2010

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