Comparison of multireference configuration interaction potential energy surfaces for H + O2 → HO2: The effect of internal contraction

Lawrence B. Harding; Stephen J. Klippenstein; Hans Lischka; Ron Shepard

doi:10.1007/s00214-013-1429-6

Comparison of multireference configuration interaction potential energy surfaces for H + O₂ → HO₂: The effect of internal contraction

Lawrence B. Harding, Stephen J. Klippenstein, Hans Lischka, Ron Shepard

Chemistry and Biochemistry

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

16 Scopus citations

Abstract

A comparison is presented of uncontracted multireference singles and doubles configuration interaction (MRCI) and internally contracted MRCI potential energy surfaces for the reaction H(²S)+ O₂ (³Σ _g^-) → HO₂ (²A″). It is found that internal contraction leads to significant differences in the reaction kinetics relative to the uncontracted calculations.

Original language	English
Article number	1429
Pages (from-to)	1-7
Number of pages	7
Journal	Theoretical Chemistry Accounts
Volume	133
Issue number	2
DOIs	https://doi.org/10.1007/s00214-013-1429-6
State	Published - Feb 2014

Keywords

Internal contraction
Mrci

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abstract = "A comparison is presented of uncontracted multireference singles and doubles configuration interaction (MRCI) and internally contracted MRCI potential energy surfaces for the reaction H(2S)+ O2 (3Σ g-) → HO2 (2A″). It is found that internal contraction leads to significant differences in the reaction kinetics relative to the uncontracted calculations.",

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AU - Shepard, Ron

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AB - A comparison is presented of uncontracted multireference singles and doubles configuration interaction (MRCI) and internally contracted MRCI potential energy surfaces for the reaction H(2S)+ O2 (3Σ g-) → HO2 (2A″). It is found that internal contraction leads to significant differences in the reaction kinetics relative to the uncontracted calculations.

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