Detailed quantum chemistry calculations within the multireference configuration interaction approximation with the Davidson correction are presented using an aug-cc-pV6Z basis set, for the potential energy curves and transition dipole moments between low lying molecular states of singlet spin symmetry for the SiO molecule. The high quality molecular data are used to obtain radiative association cross sections and rate coefficients for collisions between ground state Si and O atoms. Quantal calculations are compared with semiclassical results. Using a quantum kinetic theory of radiative association in which quasibound levels are assumed to be in local thermodynamic equilibrium, we find that resonances play an important role in enhancing the rate coefficients at low temperatures by several orders of magnitude from that predicted by standard quantum scattering formulations. These new molecular formation rates may have important implications for applications in astrophysics.
|Journal of Physics B: Atomic, Molecular and Optical Physics
|Published - Aug 30 2016
All Science Journal Classification (ASJC) codes
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics