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Quasi-classical trajectory calculations are carried out for the exothermic reaction H+BrF→HBr+F on the latest London-Eyring-Polanyi-Sato potential energy surface. The product angular distributions which reflect the vector correlation are calculated. Polarization dependent differential cross sections which are sensitive to many photoinitiated bimolecular reactions are presented in the center of mass frame. The calculated results suggest that the product rotational polarization becomes stronger as collision energy increases and the products were mainly backward scatteried. By comparing the product polarization of reactions D+BrF→DBr+F and H+BrF→HBr+F, the isotope effects have also been revealed.
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Keywords:
- vector correlation /
- collision energy /
- isotope effect
[1] ［1］Brandt D, Polanyi J C 1978 Chem. Phys. 35 23
[2] ［2］Bykhalo I B, Filatov V V, Gordon E B, Perminov A P 1994 Russ. Chem. Bull. 43 1637
[3] ［3］Last I, Baer M 1984 J. Chem. Phys. 80 3246
[4] ［4］Sayós R, Hernando J, Francia R, Gonzalez M 2000 Phys. Chem. Chem. Phys. 2 523
[5] ［5］Kornweitz H, Persky A 2004 J. Phys. Chem. A 108 140
[6] ［6］Xue W D, Zhu Z H, Ran M, Wang H Y, Zou L X, Sun Y 2002 Acta Phys. Sin. 51 2503 (in Chinese) ［薛卫东、朱正和、冉鸣、王红艳、邹乐西、孙颖 2002 51 2503］
[7] ［7］Shen G X, Wang R K, Linghu R F, Yang X D 2008 Acta Phys. Sin. 57 155 (in Chinese) ［沈光先、汪荣凯、令狐荣锋、杨向东 2008 57 155］
[8] ［8］Wang R K, Shen G X, Linghu R F, Yang X D 2008 Acta Phys. Sin. 57 4138 (in Chinese) ［汪荣凯、沈光先、令狐荣锋、杨向东 2008 57 4138］
[9] ［9］ Kim S K, Herschbach D R 1987 Faraday Discuss. Chem. Soc. 84 159
[10] ］Kim H L, Wickramaaratchi M A, Zheng X, Hall G E 1994 J. Chem. Phys. 101 2033
[11] ］Han K L, He G Z, Lou N Q 1996 J. Chem. Phys. 105 8699
[12] ］Chu T S, Zhang Y, Han K L 2006 Int. Rev. Phys. Chem. 25 201
[13] ］de Miranda M P, Clary D C 1997 J. Chem. Phys. 106 4509
[14] ］Brouard M, Gatenby S D, Joseph D M, Vallance C 2000 J. Chem. Phys. 113 3162
[15] ］Orr-Ewing A J, Zare R N 1994 Annu. Rev. Phys. Chem. 45 315
[16] ］Zhang X, Han K L 2006 Int. J. Quantum Chem. 106 1815
[17] ］Chen M D, Han K L, Lou N Q 2002 Chem. Phys. Lett. 357 483
[18] ］Meng Q T, Zhao J, Xu Y, Yue D 2009 Chem. Phys. 362 65
[19] ］Xu Y, Zhao J, Yue D G, Liu H, Zheng X Y, Meng Q T 2009 Chin. Phys. B 18 5308
[20] ］Zhao J, Xu Y, Yue D G, Meng Q T 2009 Chem. Phys. Lett. 471 160
[21] ］Zhao J, Xu Y, Meng Q T 2009 J. Phys. B 42 165006
[22] ］Zhang C H, Zhang W Q, Chen M D 2009 J. Theor. Comput. Chem. 8 403
[23] ］Zhang W Q, Cong S L, Zhang C H, Xu X S, Chen M D 2009 J. Phys. Chem. A 113 4192
[24] ］Han K L, He G Z, Lou N Q 1989 Chin. J. Chem. Phys. 2 323 (in Chinese) ［韩克利、何国钟、楼南泉 1989 化学 2 323］
[25] ］Li W L, Wang M S, Yang C, Liu W, Sun C, Ren T 2007 Chem. Phys. 337 93
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[1] ［1］Brandt D, Polanyi J C 1978 Chem. Phys. 35 23
[2] ［2］Bykhalo I B, Filatov V V, Gordon E B, Perminov A P 1994 Russ. Chem. Bull. 43 1637
[3] ［3］Last I, Baer M 1984 J. Chem. Phys. 80 3246
[4] ［4］Sayós R, Hernando J, Francia R, Gonzalez M 2000 Phys. Chem. Chem. Phys. 2 523
[5] ［5］Kornweitz H, Persky A 2004 J. Phys. Chem. A 108 140
[6] ［6］Xue W D, Zhu Z H, Ran M, Wang H Y, Zou L X, Sun Y 2002 Acta Phys. Sin. 51 2503 (in Chinese) ［薛卫东、朱正和、冉鸣、王红艳、邹乐西、孙颖 2002 51 2503］
[7] ［7］Shen G X, Wang R K, Linghu R F, Yang X D 2008 Acta Phys. Sin. 57 155 (in Chinese) ［沈光先、汪荣凯、令狐荣锋、杨向东 2008 57 155］
[8] ［8］Wang R K, Shen G X, Linghu R F, Yang X D 2008 Acta Phys. Sin. 57 4138 (in Chinese) ［汪荣凯、沈光先、令狐荣锋、杨向东 2008 57 4138］
[9] ［9］ Kim S K, Herschbach D R 1987 Faraday Discuss. Chem. Soc. 84 159
[10] ］Kim H L, Wickramaaratchi M A, Zheng X, Hall G E 1994 J. Chem. Phys. 101 2033
[11] ］Han K L, He G Z, Lou N Q 1996 J. Chem. Phys. 105 8699
[12] ］Chu T S, Zhang Y, Han K L 2006 Int. Rev. Phys. Chem. 25 201
[13] ］de Miranda M P, Clary D C 1997 J. Chem. Phys. 106 4509
[14] ］Brouard M, Gatenby S D, Joseph D M, Vallance C 2000 J. Chem. Phys. 113 3162
[15] ］Orr-Ewing A J, Zare R N 1994 Annu. Rev. Phys. Chem. 45 315
[16] ］Zhang X, Han K L 2006 Int. J. Quantum Chem. 106 1815
[17] ］Chen M D, Han K L, Lou N Q 2002 Chem. Phys. Lett. 357 483
[18] ］Meng Q T, Zhao J, Xu Y, Yue D 2009 Chem. Phys. 362 65
[19] ］Xu Y, Zhao J, Yue D G, Liu H, Zheng X Y, Meng Q T 2009 Chin. Phys. B 18 5308
[20] ］Zhao J, Xu Y, Yue D G, Meng Q T 2009 Chem. Phys. Lett. 471 160
[21] ］Zhao J, Xu Y, Meng Q T 2009 J. Phys. B 42 165006
[22] ］Zhang C H, Zhang W Q, Chen M D 2009 J. Theor. Comput. Chem. 8 403
[23] ］Zhang W Q, Cong S L, Zhang C H, Xu X S, Chen M D 2009 J. Phys. Chem. A 113 4192
[24] ］Han K L, He G Z, Lou N Q 1989 Chin. J. Chem. Phys. 2 323 (in Chinese) ［韩克利、何国钟、楼南泉 1989 化学 2 323］
[25] ］Li W L, Wang M S, Yang C, Liu W, Sun C, Ren T 2007 Chem. Phys. 337 93
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