Electronic structure of the ground and low‐lying electronic states of MoB and MoB + | Zendy

Borin Antonio Carlos | Zendy; Gobbo João Paulo | Zendy

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

Author(s) -

Borin Antonio Carlos,

Gobbo João Paulo

Publication year - 2011

Publication title -

international journal of quantum chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.484

H-Index - 105

eISSN - 1097-461X

pISSN - 0020-7608

DOI - 10.1002/qua.22963

Subject(s) - ground state , wave function , perturbation theory (quantum mechanics) , atomic physics , ionization energy , mulliken population analysis , adiabatic process , chemistry , ionization , physics , population , quantum mechanics , computational chemistry , density functional theory , ion , demography , sociology

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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