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Quantum study of the N+N(2) exchange reaction: state-to-state reaction probabilities, initial state selected probabilities, Feshbach resonances, and product distributions.
MedLine Citation:
PMID:  15267487     Owner:  NLM     Status:  PubMed-not-MEDLINE    
We report a detailed three-dimensional time-dependent quantum dynamics study of the state-to-state N+N(2) exchange scattering in the 2.1-3.2 eV range using a recently developed ab initio potential energy surface (PES). The reactive flux arrives at the dividing surface in the asymptotic product region in a series of six packets, instead of a single packet. Further study shows that these features arise from the "Lake Eyring" region of the PES, a region with a shallow well between two transition states. Trappings due to Feshbach resonances are found to be the major cause of the time delay. A detailed analysis of the Feshbach resonance features is carried out using an L(2) calculation of the metastable states in the "Lake Eyring" region. Strong resonance features are found in the state-to-state and initial state selected reaction probabilities. The metastable states with bending motions and/or bending coupled with stretching motions are found to be the predominant source of the resonance structure. Initial state selected reaction probabilities further indicate that the lifetimes of the metastable states with bending motions in the "Lake Eyring" region are longer than those of states with stretching motions and thus dominate the reactive resonances. Resonance structures are also visible in some of the integral cross sections and should provide a means for future experimental observation of the resonance behavior. A study of the final rotational distributions shows that, for the energy range studied here, the final products are distributed toward high-rotational states. Final vibrational distributions at the temperatures 2000 and 10,000 K are also reported.
Dunyou Wang; Winifred M Huo; Christopher E Dateo; David W Schwenke; James R Stallcop
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Publication Detail:
Type:  Journal Article    
Journal Detail:
Title:  The Journal of chemical physics     Volume:  120     ISSN:  0021-9606     ISO Abbreviation:  J Chem Phys     Publication Date:  2004 Apr 
Date Detail:
Created Date:  2004-07-22     Completed Date:  2006-07-13     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0375360     Medline TA:  J Chem Phys     Country:  United States    
Other Details:
Languages:  eng     Pagination:  6041-50     Citation Subset:  -    
NASA Ames Research Center, MS T27B-1, Moffett Field, California 94035-1000, USA.
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