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Quasi-classical Trajectory Calculation of the Chemical Reactions Ba+C6H5Br, m-C6H4CH3Br
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  • Quasi-classical Trajectory Calculation of the Chemical Reactions Ba+C6H5Br, m-C6H4CH3Br
  • Quasi-classical Trajectory Calculation of the Chemical Reactions Ba+C6H5Br, m-C6H4CH3Br
저자명
Xia. Wenwen,Liu. Yonglu,Zhong. Haiyang,Yao. Li
간행물명
Bulletin of the Korean Chemical Society
권/호정보
2012년|33권 2호|pp.589-596 (8 pages)
발행정보
대한화학회
파일정보
정기간행물|ENG|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
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기타언어초록

In this paper, the reactive dynamics properties of the reactions Ba + $C_6H_5Br$ and Ba + m-$C_6H_4CH_3Br$ were studied by means of the quasi-classical trajectory method based on the London-Eyring-Polanyi-Sato potential energy surfaces. The vibrational distributions, reaction cross sections, rotational alignments of the products BaBr all were obtained. The peak values of the vibrational distributions are located at $ u$ = 0 for the reactions Ba + $C_6H_5Br$ and Ba + m-$C_6H_4CH_3Br$ when the collision energies are 1.09 and 1.10 eV, respectively. The reaction cross sections increase with the increasing collision energy, which changes from 0.6 to 1.5 eV. The product rotational alignments deviate from -0.5 and firstly increase and then decrease while the collision energy is increasing, just like that of Heavy+Light-Light system.