Theoretical studies of the potential surface for the reaction C(/sup 3/P) + H/sub 2/. -->. CH/sub 2/(/sup 3/B/sub 1/)

Journal Article · Thu Feb 03 04:00:00 EST 1983 · J. Phys. Chem.; (United States)

DOI:https://doi.org/10.1021/j100226a014· OSTI ID:5748565

Harding, L B

Large basis set, RHF + 1 + 2, configuration interaction calculations on the reaction of C(/sup 3/P) with H/sub 2/ are reported. It is found that the reaction proceeds through a weakly avoided crossing of the /sup 3/A/sub 2/ and /sup 3/B/sub 1/ potential energy surfaces, in which the lowest energy path lies only slightly below the C/sub 2nu/ constrained crossing. The magnitude of the barrier is found to be very sensitive to the basis set with the best calculations (4s, 3p, 2d, 1f/3s, 2p, 1d), giving a barrier of approx. 1 kcal/mol.

• Research Organization: Argonne National Lab., IL
• DOE Contract Number: W-31109-ENG-38
• OSTI ID: 5748565
• Journal Information: J. Phys. Chem.; (United States), Journal Name: J. Phys. Chem.; (United States) Vol. 87:3; ISSN JPCHA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400800* -- Combustion
Pyrolysis
& High-Temperature Chemistry
CALCULATION METHODS
CARBENES
CARBON
CHEMICAL REACTIONS
CONFIGURATION INTERACTION
DATA
ELEMENTS
ENERGY
FLAMES
HARTREE-FOCK METHOD
HYDROCARBONS
HYDROGEN
INFORMATION
KINETICS
NONMETALS
NUMERICAL DATA
ORGANIC COMPOUNDS
POTENTIAL ENERGY
RADICALS
REACTION KINETICS
SYMMETRY GROUPS
SYNTHESIS
THEORETICAL DATA