Quasi-Classical Trajectory Study of NH(3Σ-) + NH(3Σ-) Reactive Collisions

被引：5

作者：

de Castro, Delvany G. ^{[1
]}

Poveda, Luis A. ^{[3
]}

Crispim, Lucas W. S. ^{[2
]}

Ballester, Maikel Y. ^{[1
]}

机构：

[1] Univ Fed Juiz de Fora, Dept Fis, BR-36036900 Juiz De Fora, MG, Brazil

[2] Univ Fed Juiz de Fora, Grad Program Computat Modeling, BR-36036900 Juiz De Fora, MG, Brazil

[3] Ctr Fed Educ Tecnol Minas Gerais, BR-36700000 Belo Horizonte, MG, Brazil

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2019年 / 123卷 / 42期

关键词：

ENERGY; OH; TEMPERATURE; CHEMISTRY; PLUS;

D O I：

10.1021/acs.jpca.9b08278

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：

A full-dimension quasi-classical trajectory study of collisions between two NH radicals is presented. Interatomic interactions are represented by a previously reported global six-dimensional potential energy surface for singlet electronic state of the N2H2 system. This study suggests that the formation of N-2 from the collision of two NH radicals may occur via a one-step (NH + NH -> N2H + H) or two-step (NH + NH -> N2H + H -> N2H + H) microscopic reaction mechanism. A fast vibrational energy redistribution is observed in the four-body complex in the latter mechanism. Excitation functions are presented and discussed. A variant of the vibrational energy quantum mechanical threshold method was used to correct the zero-point energy leakage in the classical calculations. The influence of reactant's rotational and vibrational energy on reactivity was investigated by state-specific calculations with one or both reactants excited. Reaction rate constants for the ground and some rotationally excited states are presented using an Arrhenius-Kooij-like functional form.

引用

页码：9113 / 9122

页数：10

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