Journal
JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
Volume 7, Issue 4, Pages 607-613Publisher
WORLD SCIENTIFIC PUBL CO PTE LTD
DOI: 10.1142/S021963360800399X
Keywords
CS approximation; CC approach; total reaction probability; thermal rate constant
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Funding
- National Natural Science Foundation of China [20573110, 20633070]
- NKBRSF [2007CB815202]
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Using time-dependent quantum wave packet method, the total reaction probabilities and thermal rate constants (TRC) are calculated for the exoergic reaction N+OH on the (3)A '' potential energy surface (Guadagnini R, Schatz GC, Walch SP, J Chem Phys 102: 774, 1995) under both coupled-state or centrifugal sudden (CS) approximation and Coriolis-coupled or close-coupling (CC) approach. As a result, the difference between CS and CC total reaction probabilities gets more prominent when the value of total angular momentum J increases. As for TRC, the calculated results are in excellent agreement with earlier experimental measurements.
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