Journal ArticleDOI
Classical Monte Carlo Analysis of Four‐Body Reactions: K + C2H5I System
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The analysis of the classical four-body problem as applied by Monte Carlo techniques to chemical reactions of the type A+BCD→AB+CD is reported in this paper using a modified form of a Blais-Bunker interaction potential surface.Abstract:
The analysis of the classical four‐body problem as applied by Monte Carlo techniques to chemical reactions of the type A+BCD→AB+CD is reported. Using a modified form of a Blais—Bunker interaction potential surface, the model is applied to the reaction of K with C2H5I by approximating the C2H5 radical as being two carbon atoms, one of mass 14 amu, the other of mass 15 amu. Hamilton's equations are solved numerically, and by Monte Carlo averaging over the initial variables for 1060 different trajectories, various attributes of the reaction are calculated; these include the total reaction cross section, the differential reaction cross section, and the distribution of the heat of reaction among the available degrees of freedom of the products. It is found that the total reaction cross section is 15.9 A2. This result, which is less than that obtained by similar methods for the (K, CH3I) system, is interpreted as reflecting the increased steric hindrance present in the more bulky system.The differential reactio...read more
Citations
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Journal ArticleDOI
A theoretical study of the potential energy surface for OH+H2
Stephen P. Walch,Thom H. Dunning +1 more
TL;DR: Barrier heights and transition state geometries have been calculated for the reaction OH+H2→H2O+H using large scale POLCI wave functions (based on GVB wave functions using basis sets of up to triple zeta valence plus double zeta polarization quality) as discussed by the authors.
Book ChapterDOI
Classical Theory of Atomic Scattering
A. Burgess,I.C. Percival +1 more
TL;DR: In this paper, the authors describe the classical theory of atomic scattering and compare it with close coupling and variational methods for the case when the number of quantum states involved in a collision is small.
Journal ArticleDOI
Theoretical investigations of the reaction dynamics of polyatomic systems: Chemistry of the hot atom (T* + CH4) and (T* + CD4) systems
TL;DR: In this article, an unadjusted computation of reaction dynamics in the (CH4 + T*) and (CD4+T*) systems has been carried out, and the saddle point geometries for axial abstraction and inversion displacement are in good to excellent agreement with previous ab initio CI calculations.
Journal ArticleDOI
Initial vibrational energy distributions determined by infra-red chemiluminescence: I. The reaction of fluorine atoms with hydrogen and methane† This research has been sponsored in part by the Air Force Cambridge Research Laboratories through the European Office of Aerospace Research (OAR), United States Air Force.
TL;DR: In this article, an extrapolation technique was used to obtain relative rate constants for direct chemical population of the various vibrational levels for hydrogen fluoride formed in the gas-phase atom-molecule exchange reactions of atomic fluorine with hydrogen and methane.
References
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Journal ArticleDOI
Potential Energy Surface for H3
TL;DR: In this article, an analytic semi-empirical expression for the ground-state potential energy surface of the H3 system was developed using the valence-bond formulation with the inclusion of overlap and three center terms.
Journal ArticleDOI
Monte Carlo Calculation of Triatomic Dissociation Rates. I. N2O and O3
TL;DR: In this paper, a very fast digital computer was used to simulate the motion of nonrotating triatomic molecules, and starting configurations were selected by a weighted random procedure which leads to correctly averaged dissociation rate constants vs energy.
Journal ArticleDOI
Monte Carlo Calculations. IV. Further Studies of Unimolecular Dissociation
TL;DR: In this article, the authors developed a theory of the lifetime distributions of rotating anharmonic triatomic molecular models and applied it to actual molecules to show that intramolecular energy relaxation is complete in about 10-11 seconds regardless of molecular complexity.
Journal ArticleDOI
Dynamics of Reactive Collisions: The H +H2 Exchange Reaction
TL;DR: The results of a direct examination of the collision dynamics that represents the first complete quasiclassical calculation of an atom-molecule exchange reaction for a realistic potential without restrictive approximations are outlined in this article.
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