A trajectory surface hopping study of N2(A3Σu+) quenching by H atoms

被引：8

作者：

Borges, Y. G. ^{[1
]}

Galvao, B. R. L. ^{[2
]}

Mota, V. C. ^{[1
]}

Varandas, A. J. C. ^{[3
,4
,5
]}

机构：

[1] Univ Fed Espirito Santo, Dept Fis, BR-29075910 Vitoria, ES, Brazil

[2] Ctr Fed Educ Tecnol Minas Gerais CEFET, Dept Quim, Av Amazonas 5253, BR-30421169 Belo Horizonte, MG, Brazil

[3] Qufu Normal Univ, Sch Phys & Phys Engn, Qufu 273165, Peoples R China

[4] Univ Coimbra, Coimbra Chem Ctr, P-3004535 Coimbra, Portugal

[5] Univ Coimbra, Chem Dept, P-3004535 Coimbra, Portugal

来源：

CHEMICAL PHYSICS LETTERS | 2019年 / 729卷

关键词：

POTENTIAL-ENERGY SURFACE; ELECTRONIC MANIFOLD; AB-INITIO; N2(A-3-SIGMA-U+); DYNAMICS; SYSTEMS;

D O I：

10.1016/j.cplett.2019.05.016

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：61 / 64

页数：4

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