Formaldehyde: Ab initio MCSCF+CI transition state for H/sub 2/CO. -->. CO+H/sub 2/ on the S/sub 0/ surface

Journal Article · Thu Dec 15 04:00:00 EST 1983 · J. Chem. Phys.; (United States)

OSTI ID:5511735

Dupuis, M; Lester, Jr, W A; Lengsfield, III, B H; Liu, B

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), Journal Name: J. Chem. Phys.; (United States) Vol. 79:12; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ALDEHYDES
CONFIGURATION
DISSOCIATION ENERGY
ELECTRONIC STRUCTURE
ENERGY
FORMALDEHYDE
ORGANIC COMPOUNDS
SELF-CONSISTENT FIELD