(A) semiempirical potential-energy function for the reaction of $C_2H_5F$ --> $C_2H_4$+HF = $C_2H_5F$ --> $C_2H_4$+HF 반응에 관한 반실험적 포텐셜 에너지 함수

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The understanding of chemical reaction dynamic is one of the ultimate goals of chemistry. For many-body sysytem, there are so many problems in calculating with \textit{ab initio} method. so it is efficient to use a semiempirical potential energy function. For the study of $C_2H_5F$ system, A semiempirical functional form of the potential energy surface is used for the reaction channel for $C_2H_5F-->C_2H_4+HF$. The potential form contains Morse-type function for the stretching potential and switching function for the change of C-C bond character and attenuation functions for making a new bond of H-f along the formation of the fragment. The potential energy parameters used in the switching function and attenuation functions are fitted to the transition state of \textit{ab initio}calculations.
Advisors
Lee, Yoon-Supresearcher이윤섭researcher
Description
한국과학기술원 : 화학과,
Publisher
한국과학기술원
Issue Date
1991
Identifier
67631/325007 / 000891304
Language
eng
Description

학위논문(석사) - 한국과학기술원 : 화학과, 1991.2, [ [iv], 38 p. ]

URI
http://hdl.handle.net/10203/32601
Link
http://library.kaist.ac.kr/search/detail/view.do?bibCtrlNo=67631&flag=dissertation
Appears in Collection
CH-Theses_Master(석사논문)
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