Abstract
The potential energy surface for the lowest singlet states for fluoroformaldehyde HFCO is calculated. The geometries of the reactant HFCO, the elimination products HF+CO and the isomerization product FC̈OH as well as the transition states have been determined with the ab initio SCF method. At these optimized geometries, CI calculations have been performed using the 6-31G basis sets. (AIP)
Keywords
IsomerizationTransition stateChemistryPotential energy surfaceSinglet stateFormaldehydeAb initioComputational chemistrySubstitution (logic)ThermodynamicsPhysical chemistryOrganic chemistryAtomic physicsPhysicsCatalysisExcited state
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Publication Info
- Year
- 1980
- Type
- article
- Volume
- 72
- Issue
- 12
- Pages
- 6800-6802
- Citations
- 46
- Access
- Closed
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Cite This
Keiji Morokuma,
Shigekí Kato,
Kimihiko Hirao
(1980).
Substitution effect on formaldehyde photochemistry. Potential surface characteristics of HFCO.
The Journal of Chemical Physics
, 72
(12)
, 6800-6802.
https://doi.org/10.1063/1.439171
Identifiers
- DOI
- 10.1063/1.439171