Real wavepacket code for ABC + D → AB + CD reactive scattering
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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)
创建时间：
2019-11-11
