Formaldehyde: Ab initio MCSCF+CI transition state for H/sub 2/CO. -->. CO+H/sub 2/ on the S/sub 0/ surface
Journal Article
·
· J. Chem. Phys.; (United States)
OSTI ID:5511735
Ab initio multiconfiguration self-consistent field (MCSCF) and configuration interaction (CI) calculations have yielded an activation energy of 80.9 +- 3.0 kcal/mol for the dissociation of formaldehyde to H/sub 2/ and CO on the ground state potential energy surface. The error limits are estimates based on an analysis of the effects of one-particle basis set, electron correlation, and transition state structure on the activation energy. Accurate structures and harmonic frequencies are presented for H/sub 2/CO (X /sup 1/A/sub 1/) and the transition state.
- Research Organization:
- Lawrence Berkeley Laboratory, University of California, Berkeley, California 94720
- OSTI ID:
- 5511735
- Journal Information:
- J. Chem. Phys.; (United States), Vol. 79:12
- Country of Publication:
- United States
- Language:
- English
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