Photodissociation of formaldehyde: A coupled cluster study including connected triple excitations of the transition state barrier height for H/sub 2/CO. -->. H/sub 2/+CO

Journal Article · Sat Apr 01 00:00:00 EST 1989 · J. Chem. Phys.; (United States)

OSTI ID:6475773

Scuseria, G E; Schaefer, III, H F

Ab initio molecular quantum mechanics has been applied to the unimolecular dissociation of H/sub 2/CO. 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.

• Research Organization: Center for Computational Quantum Chemistry, School of Chemical Sciences, University of Georgia, Athens, Georgia 30602
• OSTI ID: 6475773
• Journal Information: J. Chem. Phys.; (United States), Vol. 90:7
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
FORMALDEHYDE
PHOTOLYSIS
DISSOCIATION
ELECTRON CORRELATION
EXCITATION
QUANTUM MECHANICS
WAVE FUNCTIONS
ALDEHYDES
CHEMICAL REACTIONS
CORRELATIONS
DECOMPOSITION
ENERGY-LEVEL TRANSITIONS
FUNCTIONS
MECHANICS
ORGANIC COMPOUNDS
PHOTOCHEMICAL REACTIONS
400500* - Photochemistry