The transition state and barrier heights for the reaction O(3P) +HCl→OH+Cl

Mark S. Gordon; Kim K. Baldridge; David E. Bernholdt; Rodney J. Bartlett

doi:10.1016/0009-2614(89)87319-1

The transition state and barrier heights for the reaction O(³P) +HCl→OH+Cl

Mark S. Gordon, Kim K. Baldridge, David E. Bernholdt, Rodney J. Bartlett

Research output: Contribution to journal › Article › peer-review

18 Scopus citations

Abstract

The transition state structure and associated energetics are investigated for the reaction O(^3P+HCl→OH+Cl, using high quality ab initio electronic structure theory. All levels of theory in which correlation corrections are included predict the transition state to be bent, in agreement with experimental observations that the product OH is rotationally hot. At the highest level of theory, CCSDT-1 with the MC-311G(2df, 2pd) basis set, the forward and reverse classical barrier heights are predicted to be 11 and 9 kcal/mol, respectively.

Original language	English
Pages (from-to)	189-192
Number of pages	4
Journal	Chemical Physics Letters
Volume	158
Issue number	3-4
DOIs	https://doi.org/10.1016/0009-2614(89)87319-1
State	Published - Jun 9 1989
Externally published	Yes

Funding

The authors arc indebted to Professor R.N. Zare for inspiring this work and for continuing discussions. This work was supportedi n part by grants to MSG from the National Science Foundation (CHEW-40771 ) and the Air Force Office of Sci- entific Research( 87-0049) and to RJB from the Air Force Office of Scientific Research (88-0041). The computer time made available from the North Dakota State University Computer Center on its IBM 3090/12OE (vector), obtained with the aid of a joint study agreement with IBM, is gratefully acknowledged.

Funders	Funder number
National Science Foundation	CHEW-40771
Air Force Office of Scientific Research	88-0041, 87-0049

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The transition state and barrier heights for the reaction O(³P) +HCl→OH+Cl

Abstract

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