Real wavepacket code for ABC + D {r_arrow} AB + CD reactive scattering.

Journal Article · Mon Sep 01 04:00:00 EDT 2008 · Comput. Phys. Commun.

DOI:https://doi.org/10.1016/j.cpc.2008.09.005· OSTI ID:1001155

Mayneris, J; Gonzalez, M; Gray, S K

We discuss a six-dimensional, time-dependent real wavepacket (RWP) code designed to obtain reaction probabilities for ABC(v{sub I}) + D {yields} AB + CD four-atom reactions, where v{sub I} is 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{sub 2}O {yields} H{sub 2} + OH abstraction reaction.

• Research Organization: Argonne National Laboratory (ANL)
• Sponsoring Organization: SC; Spanish Ministry of Education and Science; Autonomous Government of Catlonia; CESCA
• DOE Contract Number: AC02-06CH11357
• OSTI ID: 1001155
• Report Number(s): ANL/CSE/JA-62530
• Journal Information: Comput. Phys. Commun., Journal Name: Comput. Phys. Commun. Journal Issue: 10 ; Sep. 2008 Vol. 179; ISSN 0010-4655
• Country of Publication: United States
• Language: ENGLISH

Related Subjects

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS
ANGULAR MOMENTUM
APPROXIMATIONS
BENCHMARKS
DECOUPLING
HELICITY
SCATTERING