WATERWAVES: wave particles dynamics on a complex triatomic potential

Published: 1 July 2006| Version 1 | DOI: 10.17632/pvywt4d33k.1
Simone Taioli, Jonathan Tennyson


Abstract The WATERWAVES program suite performs complex scattering calculations by propagating a wave packet in a complex, full-dimensional potential for non-rotating (J = 0) but vibrating triatomic molecules. Potential energy and decay probability surfaces must be provided. Expectation values of geometric quantities can be calculated, which are useful for following the wave packet motion. The programs use a local complex potential approximation (LCP) for the Hamiltonian and Jacobi coordinates. The bot... Title of program: WATERWAVES Catalogue Id: ADXT_v1_0 Nature of problem The WATERWAVES program suite performs complex scattering calculations for calculating the nuclear dynamics subsequent to excitation by, for example, electron or photon impact and leading to dissociative attachment or vibrational excitation. This program treats in a fully multidimensional way the nuclear motion based on the use of complex potential surfaces of three-atom systems. Complex potential energy surfaces have to be provided from fixed-nuclei calculations. Versions of this program held in the CPC repository in Mendeley Data ADXT_v1_0; WATERWAVES; 10.1016/j.cpc.2006.01.008 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Physical Chemistry, Molecular Physics, Computational Physics