Journal ArticleDOI
Energy Dependence of Cross Sections for Hot Tritium Reactions with Hydrogen and Deuterium Molecules
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This article is published in Journal of Chemical Physics.The article was published on 1966-01-01. It has received 76 citations till now. The article focuses on the topics: Deuterium & Neutron generator.read more
Citations
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Journal ArticleDOI
Development of Multiscale Models for Complex Chemical Systems: From H+H2 to Biomolecules (Nobel Lecture)
TL;DR: This lecture leads from trajectory studies of the reactions of small molecules to molecular dynamics simulations of macromolecules of biological interest, to replace the much more time-consuming quantum mechanical calculations.
Journal ArticleDOI
Nonempirical LCAO–MO–SCF Study of the Energy Surface for Linear HeH2+
Peter J. Brown,Edward F. Hayes +1 more
TL;DR: In this paper, non-empirical LCAO-SCF-MO method for potential energy surface for ground state of linear helium- hydrogen ion system was proposed, and the energy surface was analyzed.
Book ChapterDOI
Classical trajectory methods in molecular collisions
R. N. Porter,Lionel M. Raff +1 more
TL;DR: In this paper, the authors describe the dynamics of a molecular scattering process in exact terms by the solutions to the Schrodinger equation in which the kinetic energy and the electrodynamical interactions of all the nuclei and electrons of the colliding partners are used.
Journal ArticleDOI
Monte Carlo trajectory study of Ar+H2 collisions. I. Potential energy surface and cross sections for dissociation, recombination, and inelastic scattering
TL;DR: In this paper, Gordon, Kim, Rae, Cohen, and Pack combined with the accurate pairwise interactions, the long-range nonpairwise interaction, and the potential LeRoy and van Kranendonk fit to spectral data on the van der Waals complex to obtain a potential energy surface which is as accurate as possible at all geometries.
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
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.
Journal ArticleDOI
Kinetic theory of hot-atom reactions. ii. evaluation of collisional energy loss. application to reactive mixtures
TL;DR: In this paper, the kinetic theory of reactions of atoms of high translational energy undergoing moderating collisions is further developed, and experimental data on the total probability of reaction in which the hot atom is chemically bound can be used to evaluate two fundamental quantities: (1) the reactivity integral, or reaction probability integrated over energy on a logarithmic scale (I) ; (2) a measure of average energy transfer in collisions of hot atoms with the reactive species (α).
Journal ArticleDOI
Energy Threshold for D+H2→DH+H Reaction
Aron Kuppermann,John M. White +1 more
TL;DR: The first direct determination of a threshold energy for a reaction involving the formation and breaking of covalent bonds was made in this paper. But the threshold energy was not defined for the case of D+H_2→DH+H.