Full-dimensional Quantum Dynamics of Rovibrationally Inelastic Scattering between CN and H2

Document Type

Article

Publication Date

1-1-2016

Publication Title

Journal of Chemical Physics

Volume

145

Issue

22

Abstract

We report six-dimensional (6D) potential energy surface (PES) and rovibrational scattering calculations for the CN-H2 collision system. The PES was computed using the high-level ab initio spin-restricted coupled-cluster with single, double, and perturbative triple excitations-F12B method and fitted to an analytic function using an invariant polynomial method in 6D. Quantum close-coupling calculations are reported for rotational transitions in CN by H2 and D2 collisions in 6D as well as four-dimensional (4D) within a rigid rotor model for collision energies of 1.0-1500 cm−1. Comparisons with experimental data and previous 4D calculations are presented for CN rotational levels j1 = 4 and 11. For the first time, rovibrational quenching cross sections and rate coefficients of CN (v1 = 1,j1 = 0) in collisions with para- and ortho-H2 are also reported in full-dimension. Agreement for pure rotational transitions is found to be good, but no experimental data on rovibrational collisional quenching for CN-H2 are available. Applications of the current rotational and rovibrational rate coefficients in astrophysical modeling are briefly discussed. © 2016 Author(s).

Language

English

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