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DOE OSTI · 1324939

Variational Transition State Theory

Truhlar, Donald G.
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Abstract

This is the final report on a project involving the development and applications of variational transition state theory. This project involved the development of variational transition state theory for gas-phase reactions, including optimized multidimensional tunneling contributions and the application of this theory to gas-phase reactions with a special emphasis on developing reaction rate theory in directions that are important for applications to combustion. The development of variational transition state theory with optimized multidimensional tunneling as a useful computational tool for combustion kinetics involved eight objectives.

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02 PETROLEUM37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRYchemical reaction kinetics

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Truhlar, Donald G.. 2016-09-29. Variational Transition State Theory. https://doi.org/10.2172/1324939

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