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

Research output: Contribution to journalArticle

19 Citations (Scopus)

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
Pages (from-to)415-422
Number of pages8
JournalChemical Physics Letters
Volume203
Issue number4
DOIs
Publication statusPublished - Feb 26 1993

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

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