Energetics, transition states, and intrinsic reaction coordinates for reactions associated with O( 3P) processing of hydrocarbon materials

Tianying Yan, William L. Hase, Charles Doubleday

Research output: Contribution to journalArticlepeer-review

22 Scopus citations

Abstract

A set of archetypal reactions relevant to O( 3P) processing of hydrocarbon molecules and surfaces was analyzed using electronic structure calculations based on multiconfiguration wave functions. Geometry optimization was carried out with CASSCF/cc-pVTZ for all reactions. Single-point energy corrections were applied with CASPT2, CASPT3 and MRCI+Q with the cc-pVTZ and cc-pVQZ basis sets. The results show that the CASPT2/complete basis set limit (CBL) barriers are consistently lower than MRCI+Q/CBL barriers with identical reference spaces.

Original languageEnglish
Pages (from-to)9253-9265
Number of pages13
JournalJournal of Chemical Physics
Volume120
Issue number19
DOIs
StatePublished - May 15 2004

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