Ab initio electronic structure calculations of stationary points and barrier heights for the ClHCl and HCl2 systems

M. A. Vincent*, J. N L Connor, Mark S. Gordon, George C. Schatz

*Corresponding author for this work

Research output: Contribution to journalArticle

19 Scopus citations

Abstract

Properties of the stationary points on the potential energy surface of the ClHCl and HCl2 systems have been calculated by several ab initio methods using large basis sets with extensive treatment of electron correlation. The most accurate results are consistent with experimental barrier estimates for the H + Cl2 → HCl + Cl and Cl + HCl → ClH + Cl reactions.

Original languageEnglish (US)
Pages (from-to)415-422
Number of pages8
JournalChemical Physics Letters
Volume203
Issue number4
DOIs
StatePublished - Feb 26 1993

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Fingerprint Dive into the research topics of 'Ab initio electronic structure calculations of stationary points and barrier heights for the ClHCl and HCl<sub>2</sub> systems'. Together they form a unique fingerprint.

Cite this