Classical trajectory studies of the molecular dissociation dynamics of formaldehyde: H sub 2 CO r arrow H sub 2 +CO

Journal Article · Sun Mar 15 04:00:00 EST 1992 · Journal of Chemical Physics; (United States)

DOI:https://doi.org/10.1063/1.462826· OSTI ID:7206996

Chang, Y; Minichino, C; Miller, W H ^[1]

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1. Department of Chemistry, University of California, and Chemical Sciences Division, Lawrence Berkeley Laboratory, Berkeley, California 94720 (United States)

Classical trajectory calculations have been carried out to simulate the unimolecular decomposition of formaldehyde in the ground electronic state ({ital S}{sub 0}). Global potential-energy surfaces were constructed using the empirical valence-bond (EVB) approach. Two sets of {ital ab} {ital initio} input were used to characterize two different EVB potential-energy surfaces, and trajectory calculations using one of these gives excellent agreement with experimental data for the product-state distributions of H{sub 2} and CO. The trajectory study of vector correlations with prompt dissociation of the parent molecule provides understanding of the dissociation dynamics in the molecular frame. From comparison with some of the experimental results and information from a few {ital ab} {ital initio} calculations, some improvements for the current potential surfaces are suggested.

• DOE Contract Number: AC03-76SF00098
• OSTI ID: 7206996
• Journal Information: Journal of Chemical Physics; (United States), Journal Name: Journal of Chemical Physics; (United States) Vol. 96:6; ISSN JCPSA; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
AIR POLLUTION
ALDEHYDES
CARBON COMPOUNDS
CARBON MONOXIDE
CARBON OXIDES
CHALCOGENIDES
CLASSICAL MECHANICS
CORRELATION FUNCTIONS
DISSOCIATION
DISTRIBUTION
ELEMENTS
ENERGY
ENERGY LEVELS
FORMALDEHYDE
FUNCTIONS
GROUND STATES
HYDROGEN
MECHANICS
NONMETALS
ORGANIC COMPOUNDS
OXIDES
OXYGEN COMPOUNDS
POLLUTION
POTENTIAL ENERGY
SIMULATION
TENSORS
TRAJECTORIES
VECTORS