The effect of intersystem crossings in N({sup 2}D) + H{sub 2} collisions
Journal Article
·
· Journal of Chemical Physics
- Centro Federal de Educação Tecnológica de Minas Gerais, CEFET-MG, Av. Amazonas 5253, 30421-169 Belo Horizonte, Minas Gerais (Brazil)
The transitions between quartet and doublet states of the NH{sub 2} molecule are studied for the first time, allowing the evaluation of the N({sup 4}S) + H{sub 2} reactive channel. High level ab initio calculations of the spin-orbit coupling are performed over the whole configurational space of the NH{sub 2} molecule and fitted to a proposed analytic form. Quasiclassical trajectories coupled with the surface hopping method are employed to calculate reaction cross section and rate constants. The reaction is largely affected by the initial rovibrational states of H{sub 2}, while the formation of long-lived complexes enhances the reaction probability.
- OSTI ID:
- 22415766
- Journal Information:
- Journal of Chemical Physics, Vol. 142, Issue 18; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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