Citation: LI Ya-Min, SUN Ping. Quasi-Classical Trajectory Study on the Reaction Kinetics of Li+HF(ν=0, j=0)→LiF+H[J]. Acta Physico-Chimica Sinica, ;2011, 27(06): 1357-1360. doi: 10.3866/PKU.WHXB20110625 shu

Quasi-Classical Trajectory Study on the Reaction Kinetics of Li+HF(ν=0, j=0)→LiF+H

LI Ya-Min ,
SUN Ping

1.
College of Enνironmental and Chemical Engineering, Dalian Jiaotong Uniνersity, Dalian 116028, Liaoning Province, P. R. China

Received Date: 21 January 2011
Available Online: 5 May 2011

A theoretical study of the Li+HF (ν=0, j=0)→LiF+H reaction was carried out using the quasi- classical trajectory (QCT) method based on the latest APW potential energy surface (PES) obtained by Aguado et al. The reaction cross-section, rotational alignment, and angular distributions of the products were obtained at different collision energies. The results indicate that there are two reaction pathways, i.e., an abstraction pathway and an insertion pathway for this reaction. At a low collision energy the insertion mechanism is dominant whereas at high energy (E>200 meV) the abstraction mechanism is dominant.
- Cross section,
- APW potential energy surface,
- Quasi-classical trajectory method
1. [1]
  
  (1) Becker, C. H.; Casavecchia, P.; Tiedemann, P.W.; Nalentini, J. J.; Lee, Y. T. J. Chem. Phys. 1980, 73, 2833.
2. [2]
  (2) Loesch, H. J.; Stenzel, S.;Wustenbecker, B. J. Chem. Phys. 1991, 95, 3841.
3. [3]
  (3) Loesch, H. J.; Stienkemeier, F. J. Chem. Phys. 1993, 99, 9598.
4. [4]
  (4) Loesch, H. J.; Stienkemeier, F. J. Chem. Phys. 1993, 98, 9570.
5. [5]
  (5) Hobel, O.; Menendez, M.; Loesch, H. J. Phys. Chem. Chem. Phys. 2001, 3, 3627.
6. [6]
  (6) Bobbenkamp, R.; Paladini, A.; Russo, A.; Loesch, H. J.; Menendez, M.; Verdasco, E.; Aoiz, F. J.;Werner, H. J. J. Chem. Phys. 2005, 122, 244304.
7. [7]
  (7) Aoiz, F. J.; Martinez, M. T.; Verdasco, E.; Menendez, M.; Rabanos, V. S. Chem. Phys. Lett. 1999, 299, 25.
8. [8]
  (8) Aoiz, F. J.; Νerdasco, E.; Saez Rabanos, V.; Loesch, H. J.; Menendez, M. Phys. Chem. Chem. Phys. 2000, 2, 541.
9. [9]
  (9) Aguado, A.; Zanchet, A.; Roncero, O.; nzalez-Lezana, T.; Rodriguez-Lopez, A.; Sanz-Sanz, C.; mez-Carrasco, S. J. Phys. Chem. A. 2009, 113, 14488.
10. [10]
  (10) Lara, M.; Aguado, A.; Paniagua, M.; Roncero, O. J. Chem. Phys. 2000, 113, 1781.
11. [11]
  (11) Lara, M.; Aguado, A.; Paniagua, M.; Roncero, O. J. Chem. Phys. 1998, 109, 9391.
12. [12]
  (12) gtas, F.; Balint-karti, G. G.; Offer, A. R. J. Chem. Phys. 1996, 104, 7927.
13. [13]
  (13) Baer, M.; Last, L.; Loesch, H. J. J. Chem. Phys. 1994, 101, 9648.
14. [14]
  (14) Hobel, O.; Paladini, A.; Russo, A.; Bobbenkamp, R.; Loesch, H. J. Phys. Chem. Chem. Phys. 2004, 6, 2198.
15. [15]
  (15) Lagana, A.; Bolloni, A.; Grocchianti, S.; Parker, G. A. J. Phys. Chem. A 2000, 324, 466.
16. [16]
  (16) Chen, M. D.; Han, K. L.; Lou, N. Q. J. Chem. Phys. 2003, 118 (10), 4463.
17. [17]
  (17) Chu, T. S.; Han, K. L. J. Phys. Chem. A 2005, 109, 2050.
18. [18]
  (18) Chu, T. S.; Zhang, Y.; Han, K. L. Int. Reν. Phys. Chem. 2006, 25, 201.
19. [19]
  (19) Zhang, X.; Xie, T. X.; Zhao, M. Y.; Han, K. L. Chin. J. Chem. Phys. 2002, 15, 169.
20. [20]
  (20) Cai, M. Q.; Zhang, L.; Tang, B. Y.; Han, K. L.; Chen, M. D.; Yang, G.W. Chem. Phys. 2000, 255, 283.
21. [21]
  (21) Han, K. L.; He, G. Z.; Lou, N. Q. J. Chem. Phys. 1996, 105, 8699.
22. [22]
  (22) Wang, M. L.; Han, K. L.; He, G. Z. J. Chem. Phys. 1997, 101, 1527.
23. [23]
  (23) Li, R. J.; Han, K. L.; Li, F. E.; Lu, R. C.; He, G. Z.; Lou, N. Q. Chem. Phys. Lett. 1994, 220, 281.
24. [24]
  (24) Jasper, A.W.; Truhlar, D. G.; Li, Q.W. J. Phys. Chem. A 2003, 107, 7236.
25. [25]
  (25) Levine, R. D.; Bernstein, R. B.Molecular Reaction Dynamics; Oxford University Press: Oxford, 1974; pp 21-61.
26. [26]
  (26) Zhong, H. Y.; Xia,W.W.; Gu, L. Z.; Yao, L. J. Theo. Comp. Chem. 2009, 8, 861.
27. [27]
  (27) Yuan, M. H.; Zhao, G. J. Int. J. Quantum Chem. 2010, 110, 1842.
28. [28]
  (28) Zhang, X.; Han, K. L. Int. J. Quantum. Chem. 2006, 106, 1815.
29. [29]
  (29) Zhang, Z. H. Theoretical Studies for Several Typical Reactions by using the Quasiclassical Trajectory. Ph.D. Dissertation, Dalian Uniνersity of Technology, Dalian, 2007.
30. [30]
  [张志红. 几个典型微观反应体系的准经典轨线计算
31. [31]
  [D]. 大连: 大连理工大学, 2007.]
32. [32]
  (30) Han, K. L.; He, G. Z.; Lou, N. Q. J. Chem. Phys. 1992, 96 (10), 7865.
33. [33]
  (31) Kim, S. K.; Herschbach, D. R. Faraday Discuss. Chem. Soc. 1987, 84, 159.
1. [1]
  Jia Zhou . Constructing Potential Energy Surface of Water Molecule by Quantum Chemistry and Machine Learning: Introduction to a Comprehensive Computational Chemistry Experiment. University Chemistry, 2024, 39(3): 351-358. doi: 10.3866/PKU.DXHX202309060
2. [2]
  Yuting Zhang , Zhiqian Wang . Methods and Case Studies for In-Depth Learning of the Aldol Reaction Based on Its Reversible Nature. University Chemistry, 2024, 39(7): 377-380. doi: 10.3866/PKU.DXHX202311037
3. [3]
  Yiying Yang , Dongju Zhang . Elucidating the Concepts of Thermodynamic Control and Kinetic Control in Chemical Reactions through Theoretical Chemistry Calculations: A Computational Chemistry Experiment on the Diels-Alder Reaction. University Chemistry, 2024, 39(3): 327-335. doi: 10.3866/PKU.DXHX202309074
4. [4]
  Qingying Gao , Tao Luo , Jianyuan Su , Chaofan Yu , Jiazhu Li , Bingfei Yan , Wenzuo Li , Zhen Zhang , Yi Liu . Refinement and Expansion of the Classic Cinnamic Acid Synthesis Experiment. University Chemistry, 2024, 39(5): 243-250. doi: 10.3866/PKU.DXHX202311074
5. [5]
  Liangyu Gong , Jie Wang , Fengyu Du , Lubin Xu , Chuanli Ma , Shihai Yan , Zhuwei Song , Fuheng Liu , Xiuzhong Wang . Construction and Practice of “One-Point, Two-Lines and Three-Sides” Innovative Experimental Platform. University Chemistry, 2024, 39(4): 26-32. doi: 10.3866/PKU.DXHX202308023
6. [6]
  Wentao Lin , Wenfeng Wang , Yaofeng Yuan , Chunfa Xu . Concerted Nucleophilic Aromatic Substitution Reactions. University Chemistry, 2024, 39(6): 226-230. doi: 10.3866/PKU.DXHX202310095
7. [7]
  Heng Zhang . Determination of All Rate Constants in the Enzyme Catalyzed Reactions Based on Michaelis-Menten Mechanism. University Chemistry, 2024, 39(4): 395-400. doi: 10.3866/PKU.DXHX202310047
8. [8]
  Ruitong Zhang , Zhiqiang Zeng , Xiaoguang Zhang . Improvement of Ethyl Acetate Saponification Reaction and Iodine Clock Reaction Experiments. University Chemistry, 2024, 39(8): 197-203. doi: 10.3866/PKU.DXHX202312004
9. [9]
  Yuan Chun , Lijun Yang , Jinyue Yang , Wei Gao . Ideological and Political Design of BZ Oscillatory Reaction Experiment. University Chemistry, 2024, 39(2): 72-76. doi: 10.3866/PKU.DXHX202308072
10. [10]
  Shiyan Cheng , Yonghong Ruan , Lei Gong , Yumei Lin . Research Advances in Friedel-Crafts Alkylation Reaction. University Chemistry, 2024, 39(10): 408-415. doi: 10.12461/PKU.DXHX202403024
11. [11]
  Fan JIA , Wenbao XU , Fangbin LIU , Haihua ZHANG , Hongbing FU . Synthesis and electroluminescence properties of Mn²⁺ doped quasi-two-dimensional perovskites (PEA)₂Pb_yMn_1-yBr₄. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1114-1122. doi: 10.11862/CJIC.20230473
12. [12]
  Juan Hou , Chen Zhou , Jing Sun . Teaching Design of the Classical Analytical Chemistry Content Based on Logical and Innovative Thinking: A Case Study of the Application of Acid-Base Titration Method. University Chemistry, 2024, 39(4): 221-226. doi: 10.3866/PKU.DXHX202310023
13. [13]
  Hongwei Ma , Hui Li . Three Methods for Structure Determination from Powder Diffraction Data. University Chemistry, 2024, 39(3): 94-102. doi: 10.3866/PKU.DXHX202310035
14. [14]
  Feng Liang , Desheng Li , Yuting Jiang , Jiaxin Dong , Dongcheng Liu , Xingcan Shen . Method Exploration and Instrument Innovation for the Experiment of Colloid ζ Potential Measurement by Electrophoresis. University Chemistry, 2024, 39(5): 345-353. doi: 10.3866/PKU.DXHX202312009
15. [15]
  Sifang Zhang , Yanli Tan , Yu Tao , Jiaoyan Zhao , Haihong Zhu . Exploration and Practice of Ideological and Political Cases in the Course of Chemistry History and Methodology. University Chemistry, 2024, 39(10): 377-388. doi: 10.12461/PKU.DXHX202312067
16. [16]
  Yuyang Xu , Ruying Yang , Yanzhe Zhang , Yandong Liu , Keyi Li , Zehui Wei . Research Progress of Aflatoxins Removal by Modern Optical Methods. University Chemistry, 2024, 39(11): 174-181. doi: 10.12461/PKU.DXHX202402064
17. [17]
  Feiya Cao , Qixin Wang , Pu Li , Zhirong Xing , Ziyu Song , Heng Zhang , Zhibin Zhou , Wenfang Feng . Magnesium-Ion Conducting Electrolyte Based on Grignard Reaction: Synthesis and Properties. University Chemistry, 2024, 39(3): 359-368. doi: 10.3866/PKU.DXHX202308094
18. [18]
  Shuying Zhu , Shuting Wu , Ou Zheng . Improvement and Expansion of the Experiment for Determining the Rate Constant of the Saponification Reaction of Ethyl Acetate. University Chemistry, 2024, 39(4): 107-113. doi: 10.3866/PKU.DXHX202310117
19. [19]
  Houjin Li , Wenjian Lan . Name Reactions in University Organic Chemistry Laboratory. University Chemistry, 2024, 39(4): 268-279. doi: 10.3866/PKU.DXHX202310016
20. [20]
  Yue Zhao , Yanfei Li , Tao Xiong . Copper Hydride-Catalyzed Nucleophilic Additions of Unsaturated Hydrocarbons to Aldehydes and Ketones. University Chemistry, 2024, 39(4): 280-285. doi: 10.3866/PKU.DXHX202309001

Get Citation

PDF

XML

Metrics

PDF Downloads(1252)
Abstract views(2413)
HTML views(52)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142