Title of article
Real wavepacket code for image reactive scattering Original Research Article
Author/Authors
Jordi Mayneris-Perxachs، نويسنده , , Miguel Gonz?lez، نويسنده , , Stephen K. Gray، نويسنده ,
Issue Information
دوهفته نامه با شماره پیاپی سال 2008
Pages
7
From page
741
To page
747
Abstract
We discuss a six-dimensional, time-dependent real wavepacket (RWP) code designed to obtain reaction probabilities for ABC(image) + D → AB + CD four-atom reactions, where image is a collective index for the initial quantum state of the triatomic molecule. The code provides exact results for total angular momentum image, and invokes the helicity decoupling (or centrifugal sudden) approximation for image. Our new RWP code has been extensively checked by considering the benchmark H + H2O → H2 + OH abstraction reaction.
Keywords
Reaction cros , Reaction probabilities , Atom + triatom reactions , Time-dependent quantum mechanics , Reactive scattering , Reaction dynamics , Helicity decoupling approximation , Centrifugal sudden approximation , Wavepackets
Journal title
Computer Physics Communications
Serial Year
2008
Journal title
Computer Physics Communications
Record number
1137546
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