Quantum dynamics of H⁺+CO collisions

The vibrational mode-selective scattering properties have been computed for the H++CO system at two experimentally reported collision energies, Ec.m.=9.5 eV and Ec.m.=28.96 eV, for elastic, inelastic, and charge-transfer channels, using the vibrational close-coupling rotationally infinite-order sudden approximation (VCC-RIOSA) scheme, making use of the ab initio potentials of the ground-state (GS) and the first-excited-state (ES) potential energy surfaces (PESs) of the bound HCO+ molecule computed at the multireference configuration interaction (MRCI) level of accuracy and using the cc-pVTZ basis set in Jacobi coordinates (R,r,γ). The vibronic couplings used as input in computing the scattering quantities were computed and compared with previously reported couplings to give a fair idea about the extent of deviation from the present work. The scattering quantities are compared with the available experimental results and the computed data are found to match the experimental results even though there are noteworthy disagreements. © 2011 American Physical Society.