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Quantum wave packet calculation of reaction probabilities, cross sections, and rate constants for the C ( 1 D ) + HD reaction
Author(s) -
Gogtas Fahrettin,
Bulut Niyazi,
Akpinar Sinan
Publication year - 2005
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20722
Subject(s) - wave packet , total angular momentum quantum number , range (aeronautics) , reaction rate constant , atomic physics , quantum , chemistry , angular momentum , scattering , momentum (technical analysis) , zero (linguistics) , state (computer science) , reaction rate , physics , quantum mechanics , materials science , mathematics , linguistics , philosophy , biochemistry , finance , kinetics , economics , composite material , catalysis , algorithm
The time‐dependent real wave packet method has been used to study the C ( 1 D ) + HD reaction. The state‐to‐state and state‐to‐all reactive scattering probabilities for a broad range of energies are calculated at zero total angular momentum. The probabilities for J > 0 are estimated from accurately computed J = 0 probabilities by using the J ‐shifting approximation. The integral cross sections for a large energy range, and thermal rate constants are calculated. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005