An internally contracted multireference configuration interaction analysis of the SiO + B 2Σ +–X 2Σ + transition moment

Abstract

The potential energy curves, equilibrium bond lengths, harmonic frequencies, first- and second-order anharmonicity constants, rotational constants, centrifugal distortion constants, rotation–vibrational and centrifugal coupling constants, dipole moments, excitation and dissociation energies for the X 2Σ + and B 2Σ + states of SiO + have been calculated at the internally contracted multireference configuration interaction level with Dunning's correlation-consistent polarization valence quadruple zeta basis set. The electronic transition moment function for the B 2Σ +–X 2Σ + transition and radiative lifetimes of the B 2Σ + ( v″=0–10) states of SiO + have been studied. Our spectroscopic constants and radiative lifetimes are in excellent agreement with experimental data.