Rigid rotor state-to-state cross-sections and rates of the PH3 + H2 collision

Abstract

Accurate interpretation of observational astronomical data requires reliable collisional rate coefficients for inelasting scattering events between interstellar molecules and the abundant buffer species. A five-dimensional potential energy surface (PES) for the PH3 ( 1A1) – H2 (1Σ+g) interaction was generated using the explicitly correlated CCSD(T)-F12 method in conjunction with the correlation-consistent triple-zeta aug-cc-pVTZ basis set, and averaged over H2 orientations to yield a reduced three-dimensional surface. Inelastic rotational cross-sections for collisions between ortho and para-PH3 with para-H2 (J = 0) are calculated using the close-coupling quantum scattering method. After Boltzmann thermal averaging, the rate coefficients are evaluated for temperatures up to 100 K. Our results reveal substantial discrepancies between computed PH3-para-H2 collisional rates and scaled PH3–He values, underlining the inadequacy of scaling approaches for reliable astrophysical modelling