A coupled-cluster study of the HOBr -> HBrO transition state

Authors
Li, ZJ Francisco, JS
Citation
Zj. Li et Js. Francisco, A coupled-cluster study of the HOBr -> HBrO transition state, J CHEM PHYS, 111(13), 1999, pp. 5780-5782
Citations number
19
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF CHEMICAL PHYSICS
ISSN journal
00219606 → ACNP
Volume
111
Issue
13
Year of publication
1999
Pages
5780 - 5782
Database
ISI
SICI code
0021-9606(19991001)111:13<5780:ACSOTH>2.0.ZU;2-7
Abstract
The structural and energetic properties of the HOBr --> HBrO transition sta te are examined using the single and doubles coupled-cluster method that in cludes a perturbational estimate of the effect of connected triple excitati ons [CCSD(T)]. The energy change for the isomerization reaction is best est imated to be 56.5 kcal mol(-1) endothermic, and the activation energy for t he process is 75.0 kcal mol(-1). (C) 1999 American Institute of Physics. [S 0021- 9606(99)31237-X].