Molecular Dynamics of Chemical Reactions in Solution
نویسندگان
چکیده
منابع مشابه
Molecular Dynamics of Chemical Reactions
Molecular beam and spectroscopic techniques allow detailed study of many dynamical properties of single reactive collisions. The chemical scope of these methods is now very wide and includes certain unimolecular and termolecular reactions as well as bimolecular reactions and energy transfer processes. Results for more than 50 families of A + BC — AB + C atom transfer reactions reveal simple imp...
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The computational power of computers available to students has increased to the point that it is now feasible to build interactive molecular simulations that can be used in education. In this paper, the simulation engine of an open source program called the Molecular Workbench (1), which can simulate thermodynamics of chemical reactions, is described. While calculating the time evolution of the...
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Spatial understanding and the understanding of dynamic change in the spatial structure of molecules during a reaction is essential for designing new molecules. Knowing the physical processes in the reactions helps to speed up the designing process. To support the designer with the correct representation of the designed molecule as well as showing the dynamic behavior of the whole reacting syste...
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Recent picosecond and subpicosecond laser spectroscopy experiments have revealed several chemically and biologically important reactions in solution in which the reaction potential surface does not present a barrier to the motion along the reaction coordinate. The dynamics of these reactions display diverse and interesting behavior. They include the dependence of relaxation rate on the solvent ...
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Mechanisms of bimolecular chemical reactions in solution are amenable to study on picosecond timescales, both by transient absorption spectroscopy and by computer simulation. The dynamics of exothermic reactions of CN radicals and of Cl and F atoms with organic solutes in commonly used solvents are contrasted with the corresponding dynamics in the gas phase. Many characteristics of the gas-phas...
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ژورنال
عنوان ژورنال: Laser Chemistry
سال: 1983
ISSN: 0278-6273,1476-3516
DOI: 10.1155/lc.3.231