Theoretical investigation of the potential energy surfaces for the O(1D)+N2O reaction

被引：15

作者：

Akagi, H

Yokoyama, A

Fujimura, Y

Takayanagi, T ^{[1
]}

机构：

[1] Japan Atom Energy Res Inst, Adv Sci Res Ctr, Tokai, Ibaraki 3191195, Japan

[2] Japan Atom Energy Res Inst, Dept Mat Sci, Tokai, Ibaraki 3191195, Japan

[3] Kyoto Univ, Grad Sch Sci, Dept Chem, Sakyo Ku, Kyoto 6068502, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 324卷 / 5-6期

关键词：

D O I：

10.1016/S0009-2614(00)00653-9

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：

Potential energy surfaces for the O(D-1) + N2O reaction have been calculated using multiconfiguratonal second-order perturbation theory (CASPT2) with Dunning's correlation-consistent polarized valence double-zeta basis set. It has been found that a wide range of the O(D-1)-N-N approach angles from collinear to nearly perpendicular configurations is attractive on the lowest (1)A' surface. The calculations show that the height of the exit barrier for the NO + NO production is strongly dependent on the O(D-1)-N-N angle. This suggests that the dynamics of the NO + NO channel is significantly affected by both the initial approach and subsequent bending motion of the O(D-1)-N-N angle. The reaction mechanism for the O-2 + N-2 production channel is also discussed. (C) 2000 Published by Elsevier Science B.V.

引用

页码：423 / 429

页数：7

共 23 条

[1] Energy partitioning in two kinds of NO molecules generated from the reaction of O(1D) with N2O:: Vibrational state distributions of "new" and "old" NO's [J].