title: Full-dimensional quantum dynamics of rovibrationally inelastic scattering between CN and H2.
abstract: We report six-dimensional (6D) potential energy surface (PES) and rovibrational scattering calculations for the CN-H2collision 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 H2and D2collisions 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-H2are 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-H2are available. Applications of the current rotational and rovibrational rate coefficients in astrophysical modeling are briefly discussed.
authors.affiliation: Department of Physics and Astronomy and the Center for Simulational Physics, The University of Georgia, Athens, Georgia 30602, USA.
authors.forename: Benhui
authors.initials: B
authors.lastname: Yang
authors.affiliation: Department of Chemistry, Emory University, Atlanta, Georgia 30322, USA.
authors.forename: X H
authors.initials: XH
authors.lastname: Wang
authors.affiliation: Department of Physics and Astronomy and the Center for Simulational Physics, The University of Georgia, Athens, Georgia 30602, USA.
authors.forename: P C
authors.initials: PC
authors.lastname: Stancil
authors.affiliation: Department of Chemistry, Emory University, Atlanta, Georgia 30322, USA.
authors.forename: J M
authors.initials: JM
authors.lastname: Bowman
authors.affiliation: Department of Chemistry, University of Nevada, Las Vegas, Nevada 89154, USA.
authors.forename: N
authors.initials: N
authors.lastname: Balakrishnan
authors.affiliation: Department of Physics, Penn State University, Berks Campus, Reading, Pennsylvania 19610, USA.
authors.forename: R C
authors.initials: RC
authors.lastname: Forrey