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

Research output: Contribution to journalArticlepeer-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 languageEnglish
Article number1429
Pages (from-to)1-7
Number of pages7
JournalTheoretical Chemistry Accounts
Volume133
Issue number2
DOIs
StatePublished - Feb 2014

Keywords

  • Internal contraction
  • Mrci

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