期刊
CHEMICAL PHYSICS LETTERS
卷 535, 期 -, 页码 44-48出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2012.03.068
关键词
-
资金
- Finnish Academy
- NSF through the Molecular Environmental Sciences Institute [CHE-0431312]
- FiDiPro program
A mechanistic study of the reaction Cl + O-3 -> ClO + O-2 at the high level of multi-reference DET-MRPT2 theory for both the static reaction path and the dynamics is presented. It is found that a spin-flip takes place along the computed dynamical path, a point neglected in previous studies. The time scale of the spin-flip is estimated from the dynamics. The algorithmic improvements that make possible the high-level multi-reference dynamics simulation are briefly discussed. (C) 2012 Elsevier B. V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据