Exploring the stereodynamics and microscopic mechanism of the O(3P) + CH4, CD4 → OH + CH3, OD + CD3 combustion reactions

被引：7
|
作者：
Martinez, Rodrigo [1 ]
Alberto Enriquez, Pedro [1 ]
Pilar Puyuelo, M. [1 ]
Gonzalez, Miguel [2 ,3 ]
机构：
[1] Univ La Rioja, Dept Quim, Logrono 26006, Spain
[2] Univ Barcelona, Dept Quim Fis, E-08028 Barcelona, Spain
[3] Univ Barcelona, IQTC, E-08028 Barcelona, Spain
来源：
CHEMICAL PHYSICS | 2015年 / 461卷
关键词：
Combustion reactions; O + CH4 -> OH + CH3; O + CD4 -> OD + CD3; Dynamics; Pseudo-triatomic approximation; Quasiclassical trajectories; POTENTIAL-ENERGY SURFACE; AB-INITIO; CROSSED-BEAMS; COLLISION ENERGY; DYNAMICS; METHANE; EXCITATION; KINETICS; QCT;
D O I：
10.1016/j.chemphys.2015.08.019
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：
The dynamics of the O(P-3) + CH4(X(1)A(1)) -> OH(X-2 Pi) + CH3(X(2)A"(2)) reaction and its isotopic variant with CD4 was studied at several collision energies (E-col) of experimental interest, using the quasiclassical trajectory (QCT) method on the ground potential energy surface (GHMS PES). This ab initio analytical PES, previously developed using the O-X-(CX3) pseudo-triatomic approximation, allowed us to perform an exhaustive dynamics study of these low reactive systems. Around 300 million of trajectories were calculated to simulate the conditions of the low and intermediate E-col experiments. The results describe in detail scalar and vector properties and the reactive microscopic mechanism, obtaining a generally good agreement with the experiments. (C) 2015 Elsevier B.V. All rights reserved.
引用
收藏
页码：98 / 105
页数：8
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