Quantum state-to-state cross sections for atom-diatom reactions: A Chebyshev real wave-packet approach

Journal Article · Tue Aug 15 04:00:00 EDT 2006 · Physical Review. A

DOI:https://doi.org/10.1103/PHYSREVA.74.022703· OSTI ID:20853064

Shiying, Lin; Hua, Guo ^[1]

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1. Department of Chemistry, University of New Mexico, Albuquerque, New Mexico 87131 (United States)

We describe the implementation of a quantum mechanical method to calculate state-to-state differential cross sections for atom-diatom reactive scattering processes. The key ingredient of this approach is the efficient and accurate propagation of a real scattering wave packet in the Chebyshev order domain, from which the S-matrix elements can be extracted. This approach is implemented with Open MP and applied to compute differential and integral cross sections for the direct H+H{sub 2} abstraction reaction and the more challenging N({sup 2}D)+H{sub 2} insertion reaction.

• OSTI ID: 20853064
• Journal Information: Physical Review. A, Journal Name: Physical Review. A Journal Issue: 2 Vol. 74; ISSN 1050-2947; ISSN PLRAAN
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
ATOM-MOLECULE COLLISIONS
ATOMS
DIATOMS
DIFFERENTIAL CROSS SECTIONS
HYDROGEN
INTEGRAL CROSS SECTIONS
QUANTUM MECHANICS
S MATRIX
SCATTERING
WAVE PACKETS