| Popis: |
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 X6Π symmetry (Re = 1.968 A, ωe = 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 X7 Σ+ symmetry (Re = 2.224 A, ωe = 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 |
