Efficient computational methods for rovibrational transition rates in molecular collisions

Author:

Selim Taha1ORCID,van der Avoird Ad1ORCID,Groenenboom Gerrit C.1ORCID

Affiliation:

1. Theoretical Chemistry, Institute for Molecules and Materials, Radboud University, Heyendaalseweg 135, 6525 AJ Nijmegen, The Netherlands

Abstract

Astrophysical modeling of processes in environments that are not in local thermal equilibrium requires the knowledge of state-to-state rate coefficients of rovibrational transitions in molecular collisions. These rate coefficients can be obtained from coupled-channel (CC) quantum scattering calculations, which are very demanding, however. Here, we present various approximate but more efficient methods based on the coupled-states approximation (CSA), which neglects the off-diagonal Coriolis coupling in the scattering Hamiltonian in body-fixed coordinates. In particular, we investigated a method called NNCC (nearest-neighbor Coriolis coupling) [Yang et al., J. Chem. Phys. 148, 084101 (2018)] that includes Coriolis coupling to first order. The NNCC method is more demanding than the common CSA method but still much more efficient than full CC calculations, and it is substantially more accurate than CSA. All of this is illustrated by showing state-to-state cross sections and rate coefficients of rovibrational transitions induced in CO2 by collisions with He atoms. It is also shown that a further reduction of CPU time, practically without loss of accuracy, can be obtained by combining the NNCC method with the multi-channel distorted-wave Born approximation that we applied in full CC calculations in a previous paper.

Funder

Nederlandse Organisatie voor Wetenschappelijk Onderzoek

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

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