Quasiclassical calculation of the chemical reaction Ba+C3H7Br→BaBr+C3H7

doi:10.1088/1674-1056/21/12/123402

Chin. Phys. B ›› 2012, Vol. 21 ›› Issue (12): 123402-123402.doi: 10.1088/1674-1056/21/12/123402

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

Quasiclassical calculation of the chemical reaction Ba+C₃H₇Br→BaBr+C₃H₇

姜永超, 李桂霞, 史晓凤, 黄树来

Qingdao Agriculture University, Qingdao 266109, China

收稿日期:2012-05-16 修回日期:2012-06-04 出版日期:2012-11-01 发布日期:2012-11-01
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 40906051).

Quasiclassical calculation of the chemical reaction Ba+C₃H₇Br→BaBr+C₃H₇

Jiang Yong-Chao (姜永超), Li Gui-Xia (李桂霞), Shi Xiao-Feng (史晓凤), Huang Shu-Lai (黄树来)

Qingdao Agriculture University, Qingdao 266109, China

Received:2012-05-16 Revised:2012-06-04 Online:2012-11-01 Published:2012-11-01
Contact: Shi Xiao-Feng E-mail:sxfhyz@126.com
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 40906051).

摘要/Abstract

摘要： The quasi-classical trajectory (QCT) method based on extended the London-Eyring-Polanyi-Sato potential energy surface is used to investigate the product vibrational distribution, angular distribution and angle resolved kinetic distribution of the reaction Ba+C₃H₇Br→ BaBr+C₃H₇ at 2.58 kcal/mol. The calculated results show that the product BaBr vibrational distribution is quite hot, the vibrational population peaks are located at ν= 12, and the angular product distribution tends to backward scattering. The calculated angle resolved kinetic distribution shows that the kinetic distribution is obviously related to angle. The QCT results are always qualitatively acceptable and sometimes even quantitatively.

关键词: quasi-classical trajectory, vibrational distribution, potential energy surface

Abstract: The quasi-classical trajectory (QCT) method based on extended the London-Eyring-Polanyi-Sato potential energy surface is used to investigate the product vibrational distribution, angular distribution and angle resolved kinetic distribution of the reaction Ba+C₃H₇Br→ BaBr+C₃H₇ at 2.58 kcal/mol. The calculated results show that the product BaBr vibrational distribution is quite hot, the vibrational population peaks are located at ν= 12, and the angular product distribution tends to backward scattering. The calculated angle resolved kinetic distribution shows that the kinetic distribution is obviously related to angle. The QCT results are always qualitatively acceptable and sometimes even quantitatively.

Key words: quasi-classical trajectory, vibrational distribution, potential energy surface

中图分类号: (Chemical reactions)

34.50.Lf

82.20.Kh (Potential energy surfaces for chemical reactions)

姜永超, 李桂霞, 史晓凤, 黄树来. Quasiclassical calculation of the chemical reaction Ba+C₃H₇Br→BaBr+C₃H₇[J]. Chin. Phys. B, 2012, 21(12): 123402-123402.

Jiang Yong-Chao (姜永超), Li Gui-Xia (李桂霞), Shi Xiao-Feng (史晓凤), Huang Shu-Lai (黄树来). Quasiclassical calculation of the chemical reaction Ba+C₃H₇Br→BaBr+C₃H₇[J]. Chin. Phys. B, 2012, 21(12): 123402-123402.

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Quasiclassical calculation of the chemical reaction Ba+C₃H₇Br→BaBr+C₃H₇

Quasiclassical calculation of the chemical reaction Ba+C₃H₇Br→BaBr+C₃H₇

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