Reduced dimensionality quantum reactive scattering: H sub 2 +CN r arrow H+HCN

Journal Article · Tue May 01 04:00:00 EDT 1990 · Journal of Chemical Physics; (USA)

DOI:https://doi.org/10.1063/1.458555· OSTI ID:6835473

Sun, Q; Bowman, J M ^[1]

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1. Department of Chemistry, Emory University, Atlanta, Georgia 30322 (USA)

We apply a recently developed, reduced dimensionality quantum theory of diatom--diatom reactive scattering (Q. Sun and J. M. Bowman, Int. J. Quantum Chem., Symp. {bold 23}, 115 (1989)) to the exoergic H{sub 2}+CN{r arrow}H+HCN reaction, for zero total angular momentum. A new semiempirical, three-dimensional potential surface, which is based in part on {ital ab} {ital initio} calculations of the saddle point properties is also reported. Reaction probabilities for the ground and first excited bending states of HCN are calculated for total energies up to 1.0 and 1.06 eV, respectively. The results show a strong preference for formation of HCN (0{ital v}{sub {ital b}}1) and HCN (0{ital v}{sub {ital b}}2), {ital v}{sub {ital b}}=0 and 1, starting with ground vibrational state reactants. Reaction probabilities for vibrational excitation of H{sub 2} or CN are also reported for both bending states of HCN. Vibrational excitation of H{sub 2} is found to be far more effective in promoting reaction than vibrational excitation of CN.

• DOE Contract Number: FG05-86ER13568
• OSTI ID: 6835473
• Journal Information: Journal of Chemical Physics; (USA), Journal Name: Journal of Chemical Physics; (USA) Vol. 92:9; 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
CHEMICAL REACTION YIELD
CHEMICAL REACTIONS
COLLISIONS
CYANIDES
CYANOGEN
ELEMENTS
ENERGY LEVELS
EXCITED STATES
HYDROCYANIC ACID
HYDROGEN
HYDROGEN COMPOUNDS
INORGANIC ACIDS
MOLECULE COLLISIONS
MOLECULE-MOLECULE COLLISIONS
NONMETALS
SCATTERING
VIBRATIONAL STATES
YIELDS