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Quantum wave packet calculation of reaction probabilities, cross sections, and rate constants for H + + LiH → Li + H 2 + reaction
Author(s) -
Gögtas Fahrettin
Publication year - 2006
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.20990
Subject(s) - wave packet , chemistry , atomic physics , reaction rate constant , total angular momentum quantum number , quantum , angular momentum , scattering , momentum (technical analysis) , reaction rate , state (computer science) , physics , quantum mechanics , finance , algorithm , computer science , kinetics , economics , biochemistry , catalysis
The H + + LiH → Li + H 2 +reactive scattering has been studied using a quantum real wave packet method. The state‐to‐state and state‐to‐all reaction probabilities for the entitled collision have been calculated at zero total angular momentum. The probabilities for J > 0 are estimated from the J = 0 results by using J‐shifting approximation based on the Capture model. The integral cross sections and thermal rate constants are then calculated. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006