Real wavepacket code for ABC + D → AB + CD reactive scattering

Published: 15 November 2008| Version 1 | DOI: 10.17632/gtt2jrfwhf.1
Jordi Mayneris, Miguel González, Stephen K. Gray


Abstract We discuss a six-dimensional, time-dependent real wavepacket (RWP) code designed to obtain reaction probabilities for ABC(v_I ) + D → AB + CD four-atom reactions, where v_Iis a collective index for the initial quantum state of the triatomic molecule. The code provides exact results for total angular momentum J = 0, and invokes the helicity decoupling (or centrifugal sudden) approximation for J > 0. Our new RWP code has been extensively checked by considering the benchmark H + H_2 O → H_2+... Title of program: ABC + D RWP Code Catalogue Id: AECD_v1_0 Nature of problem Determination of dynamic properties (reaction probabilities and cross sections) for ABC + D → AB + CD four-atom reactions Versions of this program held in the CPC repository in Mendeley Data AECD_v1_0; ABC + D RWP Code; 10.1016/j.cpc.2008.09.005 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Physical Chemistry, Molecular Physics, Computational Physics