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Analytical Potential Energy Surfaces for the Four-center Elimination Feaction of HCI from 1,1-Dechlorethylene: Translational Energy Release from Classical Trajectory Studies
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  • Analytical Potential Energy Surfaces for the Four-center Elimination Feaction of HCI from 1,1-Dechlorethylene: Translational Energy Release from Classical Trajectory Studies
  • Analytical Potential Energy Surfaces for the Four-center Elimination Feaction of HCI from 1,1-Dechlorethylene: Translational Energy Release from Classical Trajectory Studies
저자명
이봉우,이창환,김홍래,Lee. Bong U,Lee. Chang Hwan,Kim. Hong Rae
간행물명
Bulletin of the Korean Chemical Society
권/호정보
2000년|21권 7호|pp.727-733 (7 pages)
발행정보
대한화학회
파일정보
정기간행물|ENG|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
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기타언어초록

Analytical potential energy surfaces have been constructed for the four-center elimination of HCI from 1,1-dichloroethylene.The potential functions are Morse-type functions which are modified by appropriate switching and attenuating functions with adjustable parameters. The parameters have been found by fitting the calculated vibrational frequencies, reaction endothermicity, equlibrium geometries of the reactant and products to those of experiments and ab initio calculations. The translational energy release obtained from classical trajectory calculations on this surface is in good agreement with the experiment.