An internally contracted multireference configuration interaction analysis of the SiO+ B2∑+-X2 ∑+ transition moment

Abstract

The potential energy curves, equilibrium bend 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-2 Sigma(+) and B-2 Sigma(+) 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-2 Sigma(+)-X-2 Sigma(+) transition and radiative lifetimes of the B-2 Sigma(+) (nu " = 0-10) states of SiO+ have been studied. Our spectroscopic constants and radiative lifetimes are in excellent agreement with experimental data. (C) 1998 Elsevier Science B.V.