Theoretical Chemical Dynamics Studies of Elementary Combustion Reactions

Thompson, Donald L.

Oklahoma State University

关键词: Molecules;    02 Petroleum;    Chemical Reactions;    Potential Energy;    01 Coal, Lignite, And Peat;   

DOI  :  10.2172/881673
RP-ID  :  DE-FG02-01ER15231
RP-ID  :  FG02-01ER15231
RP-ID  :  881673

美国|英语

来源: UNT Digital Library

【 摘 要 】

The purpose of this research was the development and application of theoretical/computational methods for accurate predictions of the rates of reactions in many-atom systems. The specific aim was to improve computational methods for studying the chemical dynamics of large, complex systems and to obtain a better understanding of the chemical reactions involving large polyatomic molecules and radicals. The focus was on the development an automatic potential energy surface generation algorithm that takes advantage of high-performance computing environments; e.g., software for rate calculations that direct quantum chemistry codes to produce ab initio predictions of reaction rates and related dynamics quantities. Specifically, we developed interpolative moving least-squares (IMLS) methods for accurately fitting ab initio energies to provide global PESs and for use in direct dynamics simulations.