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Title: Variational Transition State Theory

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.

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

Citation Formats

Truhlar, Donald G. Variational Transition State Theory. United States: N. p., 2016. Web. doi:10.2172/1324939.
Truhlar, Donald G. Variational Transition State Theory. United States. doi:10.2172/1324939.
Truhlar, Donald G. Thu . "Variational Transition State Theory". United States. doi:10.2172/1324939. https://www.osti.gov/servlets/purl/1324939.
@article{osti_1324939,
title = {Variational Transition State Theory},
author = {Truhlar, Donald G.},
abstractNote = {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.},
doi = {10.2172/1324939},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Sep 29 00:00:00 EDT 2016},
month = {Thu Sep 29 00:00:00 EDT 2016}
}

Technical Report:

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