Electronic quenching of O(1D) by collisions with O2:: A theoretical study in a collinear case

被引：8

作者：

Miura, N

Hashimoto, K

Takahashi, K

Taniguchi, N

Matsumi, Y

机构：

[1] Tokyo Metropolitan Univ, ACT JST, Ctr Comp, Hachioji, Tokyo 1920397, Japan

[2] Tokyo Metropolitan Univ, ACT JST, Dept Chem, Hachioji, Tokyo 1920397, Japan

[3] Nagoya Univ, Solar Terr Environm Lab, Toyokawa 4428507, Japan

[4] Nagoya Univ, Grad Sch Sci, Toyokawa 4428507, Japan

来源：

JOURNAL OF CHEMICAL PHYSICS | 2002年 / 116卷 / 13期

关键词：

D O I：

10.1063/1.1457433

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 curves of triplet states for collinear O-O-2 were calculated by ab initio CASSCF and MRSDCI methods. We found a pseudocrossing between 1 (3)Sigma(-) (6 (3)A(')) and 2 (3)Sigma(-) (7 (3)A(')) states at long O-O-2 separation. The electronic quenching reaction, O(D-1)+O-2(X (3)Sigma(g)(-))-->O(P-3)+O-2(b (1)Sigma(g)(+)), is dominated by the nonadiabatic transition via the pseudocrossing. The collision energy dependence of the quenching reaction probability, which is evaluated by Zhu and Nakamura's formula, is found to be in good agreement with experiment. (C) 2002 American Institute of Physics.

引用

页码：5551 / 5556

页数：6

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