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ABC+D: A time-independent coupled-channel quantum dynamics program for elastic and ro-vibrational inelastic scattering between atoms and triatomic molecules in full dimensionality.

Authors :
Yang, Dongzheng
Chai, Shijie
Xie, Daiqian
Guo, Hua
Source :
Journal of Chemical Physics. 2/7/2023, Vol. 158 Issue 5, p1-11. 11p.
Publication Year :
2023

Abstract

We discuss the details of a time-independent quantum mechanical method and its implementation for full-dimensional non-reactive scattering between a closed-shell triatomic molecule and a closed-shell atom. By solving the time-independent Schrödinger equation within the coupled-channel framework using a log-derivative method, the state-to-state scattering matrix (S-matrix) can be determined for inelastic scattering involving both the rotational and vibrational modes of the molecule. Various approximations are also implemented. The ABC+D code provides an important platform for understanding an array of physical phenomena involving collisions between atoms and molecules. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
00219606
Volume :
158
Issue :
5
Database :
Academic Search Index
Journal :
Journal of Chemical Physics
Publication Type :
Academic Journal
Accession number :
161746281
Full Text :
https://doi.org/10.1063/5.0137628