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

doi:10.1016/0009-2614(93)85591-B

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

Northwestern University

Research output: Contribution to journal › Article

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 language	English
Pages (from-to)	415-422
Number of pages	8
Journal	Chemical Physics Letters
Volume	203
Issue number	4
DOIs	https://doi.org/10.1016/0009-2614(93)85591-B
Publication status	Published - Feb 26 1993

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ASJC Scopus subject areas

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

Cite this

Vincent, M. A., Connor, J. N. L., Gordon, M. S., & Schatz, G. C. (1993). Ab initio electronic structure calculations of stationary points and barrier heights for the ClHCl and HCl₂ systems. Chemical Physics Letters, 203(4), 415-422. https://doi.org/10.1016/0009-2614(93)85591-B

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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.

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Access to Document

10.1016/0009-2614(93)85591-B