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

摘要

Multiconfigurational second-order perturbation theory (CASSCF//CASPT2) and quadruple-φ? 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 ~6φ symmetry (R_e = 1.968 ?, 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 ∑~+ symmetry (R_e = 2.224 ?, 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.