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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.
- 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