2026-10-14T17:11:16Z https://data.mendeley.com/oai

oai:data.mendeley.com/gtt2jrfwhf.1 2008-11-15T12:00:00Z

CPC, Mendeley Real wavepacket code for ABC + D → AB + CD reactive scattering Elsevier Data Repository 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 Mayneris, Jordi González, Miguel Gray, Stephen K. Dataset doi:10.17632/gtt2jrfwhf.1 oai:data.mendeley.com/gtt2jrfwhf.1 Computer Physics Communications Journal Licence https://www.elsevier.com/about/policies/open-access-licenses/elsevier-user-license/cpc-license/ https://elsevier.digitalcommonsdata.com/datasets/gtt2jrfwhf 2008-11-15T12:00:00Z