Variational Transition State Theory

Technical Report · Thu Sep 29 00:00:00 EDT 2016

DOI:https://doi.org/10.2172/1324939· OSTI ID:1324939

Truhlar, Donald G.  ^[1]

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1. Univ. of Minnesota, Minneapolis, MN (United States)

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.

• Research Organization: Univ. of Minnesota, Minneapolis, MN (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES)
• DOE Contract Number: FG02-86ER13579
• OSTI ID: 1324939
• Report Number(s): DOE-UMN-ER13579
• Country of Publication: United States
• Language: English

Related Subjects

02 PETROLEUM
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
chemical reaction kinetics