The modified quasi-quantum treatment of rotationally inelastic NO(X)-He scattering.

ABSTRACT

A modified quasi-quantum treatment (MQQT) of molecular scattering has been developed to account for the softness of the repulsive part of the anisotropic atom-molecule PES. A contour of the PES is chosen such that the barrier height is just large enough to reflect the incoming kinetic energy, directed anti-parallel to the hard shell normal at the site of impact. The resulting rotationally inelastic quantum state resolved DCSs and ICSs of He + NO(X) at Ecol = 508 cm(-1) are compared to those obtained from regular QQT and from quantum mechanically exact calculations performed on the full highest quality ab initio Vsum PES. The MQQT parity changing DCSs for Δj ≤ 4 exhibit much better agreement with the QM DCSs than is obtained using regular QQT, particularly in the forward scattered direction. The improvements upon the remaining MQQT DCSs with respect to the regular QQT were minor, due to the near incompressible hard shell character of the n ≠ 1 or 3 anisotropic Legendre polynomial terms of the PES.