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

M. Koshi*, H. Ito, Hiroyuki Matsui

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

11 Scopus citations

Abstract

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.

Original languageEnglish
Pages (from-to)180-186
Number of pages7
JournalChemical Physics Letters
Volume103
Issue number3
DOIs
StatePublished - 30 Dec 1983

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