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Quantal study of the exchange reaction for N+N2 using an ab initio potential energy surface
| Content Provider | Semantic Scholar |
|---|---|
| Author | Wang, Dunyou Stallcop, James R. Huo, Winifred M. Dateo, Christopher E. Schwenke, David W. Partridge, Harry B. |
| Copyright Year | 2003 |
| 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 4A″ 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=0). 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 quasiclassical calculation using a London–Eyring–Polanyi–Sato PES. Significant differences are found between the present and quasiclassical results. The present rate calculation is the first accurate three-dimensional quantal dynamics study for the N+N2 reaction system and the ab initio PES reported here is the ... |
| Starting Page | 2186 |
| Ending Page | 2189 |
| Page Count | 4 |
| File Format | PDF HTM / HTML |
| DOI | 10.1063/1.1534092 |
| Alternate Webpage(s) | https://ntrs.nasa.gov/archive/nasa/casi.ntrs.nasa.gov/20030001142.pdf |
| Alternate Webpage(s) | https://doi.org/10.1063/1.1534092 |
| Volume Number | 118 |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
