A dim calculation of three-dimensional potential-energy surfaces for X3 systems (X F, Br, I)

M. Koshi*, H. Ito, Hiroyuki Matsui

*此作品的通信作者

研究成果: Article同行評審

11 引文 斯高帕斯(Scopus)

摘要

Potential-energy surfaces for tri-halogen systems are calculated using a valence-bond diatomics-in-molecules (DIM) method. The calculations show that the exchange reactions, X2 + X → X + X2 (X F, Br, I), have potential barriers. The dependence of the energies and the positions of the saddle points on the bending angle is investigated. The transition-state geometries are found to be non-linear for all three systems.

原文English
頁(從 - 到)180-186
頁數7
期刊Chemical Physics Letters
103
發行號3
DOIs
出版狀態Published - 30 十二月 1983

指紋

深入研究「A dim calculation of three-dimensional potential-energy surfaces for X<sub>3</sub> systems (X F, Br, I)」主題。共同形成了獨特的指紋。

引用此