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

Fingerprint

Electron correlations
Potential energy surfaces
Electronic structure
potential energy
electronic structure
estimates
electrons

ASJC Scopus subject areas

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

Cite this

Ab initio electronic structure calculations of stationary points and barrier heights for the ClHCl and HCl2 systems. / Vincent, M. A.; Connor, J. N L; Gordon, Mark S.; Schatz, George C.

In: Chemical Physics Letters, Vol. 203, No. 4, 26.02.1993, p. 415-422.

Research output: Contribution to journalArticle

@article{93f9502fd9234ba08e6b35d4c3be34b4,
title = "Ab initio electronic structure calculations of stationary points and barrier heights for the ClHCl and HCl2 systems",
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.",
author = "Vincent, {M. A.} and Connor, {J. N L} and Gordon, {Mark S.} and Schatz, {George C}",
year = "1993",
month = "2",
day = "26",
doi = "10.1016/0009-2614(93)85591-B",
language = "English",
volume = "203",
pages = "415--422",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",
number = "4",

}

TY - JOUR

T1 - Ab initio electronic structure calculations of stationary points and barrier heights for the ClHCl and HCl2 systems

AU - Vincent, M. A.

AU - Connor, J. N L

AU - Gordon, Mark S.

AU - Schatz, George C

PY - 1993/2/26

Y1 - 1993/2/26

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=0000404179&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0000404179&partnerID=8YFLogxK

U2 - 10.1016/0009-2614(93)85591-B

DO - 10.1016/0009-2614(93)85591-B

M3 - Article

VL - 203

SP - 415

EP - 422

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 4

ER -