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The photodissociation of formaldehyde: A coupled cluster study including connected triple excitations of the transition state barrier height for H2CO-->H2+CO

J. Chem. Phys. 90, 3629 (1989); doi:10.1063/1.455821

Issue Date: 1 April 1989

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Gustavo E. Scuseria and Henry F. Schaefer III
Center for Computational Quantum Chemistry, School of Chemical Sciences, University of Georgia, Athens, Georgia 30602
Ab initio molecular quantum mechanics has been applied to the unimolecular dissociation of H2CO. Basis sets as large as triple zeta plus double polarization (TZ+2P) were used in conjunction with complete optimization of all stationary point geometries. The classical barrier height is predicted with the TZ+2P basis set to be 101.9 (SCF), 95.0 (CISD), 90.4 (CCSD), and 86.8 kcal/mol (CCSDT-1). With correction for zero-point vibrational energies, the activation energy is predicted to be 81.4 kcal/mol, in good agreement with experimental estimates. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
History: Received 17 August 1988; accepted 9 December 1988
Permalink: http://link.aip.org/link/?JCPSA6/90/3629/1
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KEYWORDS and PACS

Keywords
PACS
  • 82.50.Fv
    Physical chemistry Photochemistry and radiation chemistry Photolysis, photodissociation, and photoionization by infrared, visible, and ultraviolet radiation
  • 82.20.Db
    Physical chemistry Chemical kinetics Statistical theories (including transition state)
  • YEAR: 1988-89

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
AIP is a member of CrossRef AIP

REFERENCES (37)
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