# The reaction of sulfur atoms with carbon disulfide: Potential energy surface features

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The potential energy surface for H(1 2S)+SO2 has been investigated computationally in order to study the catalytic removal of atomic hydrogen in flames by sulfur dioxide. HF/3â€“21G(*) and MP2/3â€“21G(*) levels of theory were employed to locate stationary points, which were then...

- The Role of a Reaction of Direct Substitution for a Sulfur Atom in the CS2 Molecule in the Combustion of Carbon Disulfide with Oxygen. Azatyan, V. V. // Kinetics & Catalysis;Jul2003, Vol. 44 Issue 4, p459
In the combustion of carbon disulfide, the direct substitution reaction O + CS2 = OCS + S (I) was found to be the main source of atomic sulfur, which is responsible for the branching of reaction chains. As distinct from the reactions of intermediate products with each other, step (I), which is a...

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We perform five-dimensional quantum wave packet calculations of initial-state-resolved reaction probabilities for the reaction OH+COâ†’H+CO[sub 2], with OH and CO initially in the rovibrational ground state, and total angular momentum J=0. In essence, the dynamics are treated exactly for...

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A hierarchical family of analytical Bornâ€“Oppenheimer potential energy surfaces has been developed for the H+H[sub 2] system. Ab initio calculations of near full configuration interaction (FCI) quality (converged to within approx. 1 Î¼E[sub h]) were performed for a set of 4067...

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A procedure based on the reproducing kernel Hilbert space (RKHS) interpolation method has been implemented to produce a globally smooth potential energy surface (PES) for the 1 A[sup â€²] state of the S([sup 1]D)+H[sub 2] reaction from a set of accurate ab initio data, calculated at the...

- Diatomics-in-molecules models for H2O and H2O-. II. A self-consistent description of the 1Aâ€², 1Aâ€³, 3Aâ€², and 3Aâ€³ states of H2O. Polak, R.; Paidarova, I.; Kuntz, P. J. // Journal of Chemical Physics;9/1/1987, Vol. 87 Issue 5, p2863
This paper describes a small (6 to 9 basis functions) model for the potential energy surfaces relevant to the chemical reaction O(1D)+H2â†’OH(X 2Î )+H. The model is optimized with respect to the 1Aâ€² and 1Aâ€³ states correlating with the reagents and products of this reaction;...

- An ab initio study of the O(1D)+HCl reaction. Hernandez, Maria Luz; Redondo, Carmen; Laganà, Antonio; Ochoa de Aspuru, Guillermo; Rosi, Marzio; Sgamellotti, Antonio // Journal of Chemical Physics;8/15/1996, Vol. 105 Issue 7, p2710
The potential energy surface of the O([SUP1]D)+HCl reaction has been calculated at an ab initio level. The calculated values have been fitted using a bond-order polynomial. On this potential energy surface quasiclassical trajectory calculations have been performed. These calculations reproduce...

- The geometric phase effect in chemical reactions: A quasiclassical trajectory study. Adhikari, Satrajit; Billing, Gert D. // Journal of Chemical Physics;10/22/1997, Vol. 107 Issue 16, p6213
Focuses on the hyperspherical formulation of the vector potential arising due to the presence of a conical intersection in the adiabatic potential energy hypersurface of an A + B[sub 2] type reactive system. Difference in the absolute peak position of rotational distributions obtained by...