期刊
CHEMICAL PHYSICS LETTERS
卷 729, 期 -, 页码 61-64出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2019.05.016
关键词
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资金
- Coordenacao de Aperfeicoamento de Pessoal de Nivel Superior - Brasil (CAPES) [001]
- Fundacao para a Ciencia e a Tecnologia, Portugal [UID/QUI/00313/2019]
- Brazilian funding agency CNPq
- Brazilian funding agency FAPEMIG
- Edital 2015 do Programa institucional de Fundo de Apoio a Pesquisa da Universidade Federal do Espirito Santo
- Edital Universal FAPES 2018
Quasiclassical trajectories have been run for N-2(A(3)Sigma(+)(u)) + H(S-2) collisions allowing for electronic transitions through surface hopping. An accurate multi-sheeted representation of the HN2 potential energy surface has been employed. For the rate constant at room temperature, we obtain (9.85 +/- 0.16) x 10(-10) cm(3 )s(-1), a value fivefold larger than the recommended experimental one. Unprecedently, we investigate the temperature dependence of the rate constant, and obtained an essentially flat Arrehenius plot. We estimate that the NH yield is at least one order of magnitude lower than the experimental upper limit.
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