Variational Transition State Theory

Truhlar, Donald G.¹ 

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

关键词: chemical reaction kinetics;   

DOI  :  10.2172/1324939
RP-ID  :  DOE-UMN--ER13579
PID  :  OSTI ID: 1324939

美国|英语

来源: SciTech Connect

【 摘 要 】

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.