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Title: Variational Transition State Theory

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.
Authors:
ORCiD logo [1]
  1. Univ. of Minnesota, Minneapolis, MN (United States)
Publication Date:
OSTI Identifier:
1324939
Report Number(s):
DOE-UMN--ER13579
DOE Contract Number:
FG02-86ER13579
Resource Type:
Technical Report
Research Org:
Univ. of Minnesota, Minneapolis, MN (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
02 PETROLEUM; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY chemical reaction kinetics