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Quantal Study of the Exchange Reaction for N + N2 using an ab initio Potential Energy Surface
- Publication Year :
- 2002
- Publisher :
- United States: NASA Center for Aerospace Information (CASI), 2002.
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Abstract
- The N + N2 exchange rate is calculated using a time-dependent quantum dynamics method on a newly determined ab initio potential energy surface (PES) for the ground A" state. This ab initio PES shows a double barrier feature in the interaction region with the barrier height at 47.2 kcal/mol, and a shallow well between these two barriers, with the minimum at 43.7 kcal/mol. A quantum dynamics wave packet calculation has been carried out using the fitted PES to compute the cumulative reaction probability for the exchange reaction of N + N2(J=O). The J - K shift method is then employed to obtain the rate constant for this reaction. The calculated rate constant is compared with experimental data and a recent quasi-classical calculation using a LEPS PES. Significant differences are found between the present and quasiclassical results. The present rate calculation is the first accurate 3D quantal dynamics study for N + N2 reaction system and the ab initio PES reported here is the first such surface for N3.
- Subjects :
- Atomic And Molecular Physics
Subjects
Details
- Language :
- English
- Database :
- NASA Technical Reports
- Notes :
- RTOP 344-38-12-61, , NAS2-0062
- Publication Type :
- Report
- Accession number :
- edsnas.20030001142
- Document Type :
- Report