ABC+D

Published: 4 October 2022| Version 2 | DOI: 10.17632/2svn4wjsr7.2
Contributor:
Dongzheng Yang

Description

The current codes implement full-dimensional non-reactive state-to-state scattering dynamics between a closed-shell triatomic molecule and a closed-shell atom by using time-independent quantum mechanical method. Two approximated approaches are available respectively in two folders: 1) K-truncated scheme; 2) Extended Coupled-States (ECS) approximation.

Files

Steps to reproduce

1. Modify parameters in files "module.f" and "source.dat" 2. Compile codes by GNU file "Makefile" 3. Execute the resultant executable file

Institutions

University of New Mexico, Nanjing University

Categories

Time-Independent Method in Nuclear Motions, Quantum Dynamics of Nuclear Motions, Rotational-Vibrational-Electronic Energy Transfer, Scattering Problem

Licence