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