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

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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 \({\text{H}}\left( {^{2} {\text{S}}} \right) + {\text{O}}_{2} \left( {^{3} \sum\nolimits_{g}^{ - } {} } \right) \to {\text{HO}}_{2} \left( {^{2} {\text{A}}^{{\prime \prime }} } \right)\). It is found that internal contraction leads to significant differences in the reaction kinetics relative to the uncontracted calculations.

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Acknowledgments

This work was supported by the US Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences, under Contract Numbers DE-AC02-06CH11357. HL was also supported by the National Science Foundation under Project No. CHE-1213263 and by the Robert A.Welch Foundation under Grant No. D-0005.

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Authors and Affiliations

  1. Chemical Sciences and Engineering Division, Argonne National Laboratory, Argonne, IL, 60439, USA

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

  2. Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, TX, 79409, USA

    Hans Lischka

Authors
  1. Lawrence B. Harding
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  2. Stephen J. Klippenstein
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  3. Hans Lischka
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  4. Ron Shepard
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Correspondence to Lawrence B. Harding.

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Dedicated to Professor Thom Dunning and published as part of the special collection of articles celebrating his career upon his retirement.

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Harding, L.B., Klippenstein, S.J., Lischka, H. et al. Comparison of multireference configuration interaction potential energy surfaces for H + O2 → HO2: the effect of internal contraction. Theor Chem Acc 133, 1429 (2014). https://doi.org/10.1007/s00214-013-1429-6

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