Barrier for the H2CO→H2+CO reaction: a discrepancy between high-level electronic structure calculations and experiment

David Feller, Michel Dupuis, Bruce C. Garrett

Research output: Contribution to journalArticle

46 Citations (Scopus)

Abstract

In this study, large basis set correlated calculations were performed on H2CO, the transition state for loss of H2 and the H2+CO products. The aim was to determine the complete basis set limit for a variety of commonly used theoretical methods. It was found that the convergence of the barrier height and dissociation energy with respect to basis set size is rapid. Convergence with respect to the degree of correlation recovery was also rapid. Geometrics and vibrational normal modes were obtained at the same levels of theory. Further by using small corrections, higher order correlation, core/valence, and scalar relativistic effects were accounted.

Original languageEnglish
Pages (from-to)218-226
Number of pages9
JournalJournal of Chemical Physics
Volume113
Issue number1
DOIs
Publication statusPublished - Jul 1 2000

Fingerprint

Carbon Monoxide
Electronic structure
electronic structure
Recovery
relativistic effects
Experiments
recovery
dissociation
scalars
valence
products
energy

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Barrier for the H2CO→H2+CO reaction : a discrepancy between high-level electronic structure calculations and experiment. / Feller, David; Dupuis, Michel; Garrett, Bruce C.

In: Journal of Chemical Physics, Vol. 113, No. 1, 01.07.2000, p. 218-226.

Research output: Contribution to journalArticle

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