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In this paper, the S(3P)+HD→SD+H and SH+D reactions are studied by means of quantum wave packet (QMWP) and quasi-classical trajectory (QCT) methods on a new ab initio 3A" potential energy surface. The reactive probabilities, integral cross sections, intra-molecular isotope parameters and product rotational alignment parameters for both reactive channels are calculated for collision energies in a range between 0.8 and 2.2 eV. The results reveal a pronounced isotopic effect. Plots of the potential energy surface and typical reactive trajectories show the evidence of an additional reaction mechanism for the SD+H product channel. This reaction mechanism, together with mass combination, can explain the isotopic effect for the title reaction.
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Keywords:
- S+HD /
- integral cross section /
- isotope effect /
- reaction mechanism
[1] Lee S H, Liu K 1998 J. Phys. Chem. A 102 8637
[2] ]Lee S H, Liu K 1998 Chem Phys. Lett. 290 323
[3] ]Lee S H, Liu K 2000 Appl. Phys. B 71 627
[4] Zyubin A S, Mebel A M, Chao S D, Skodje R T 2001 J. Chem. Phys. 114 320
[5] Ho T S, Hollebeek T, Rabitz H, Chao S D, Skodje R T, Zyubin A S, Mebel A M 2002 J. Chem. Phys. 116 4142
[6] Honvault P, Launay J M 2003 Chem. Phys. Lett. 370 371
[7] Maiti B, Schatz G C, Lendvay G 2004 J. Phys. Chem. A 108 8772
[8] Banares L, Castillo J F, Honvault P, Launay J M 2005 Phys. Chem. Chem. Phys. 7 627
[9] Lin S Y, Guo H 2005 J. Chem. Phys. 122 074304
[10] Chu T S, Han K L, Schatz G C 2007 J. Phys. Chem. A 111 8286
[11] L S J, Zhang P Y, Han K L, He G Z 2012 J. Chem. Phys. 136 094308
[12] L S J, Zhang P Y, Zhao M Y, He G Z 2012 Comp. Theo. Chem. 997 83
[13] Han K L, He G Z, Lou N Q 1989 J. Chem. Phys. 2 323 (in Chinese) [韩克利, 何国钟, 楼南泉1989 化学物理学报 2 323]
[14] Han K L, He G Z, Lou N Q 1996 J. Chem. Phys. 105 8699
[15] Chen M D, Han K L, Lou N Q 2002 Chem. Phys. Lett. 357 483
[16] Duan Z X, Li W L, Qiu M H 2012 J. Chem. Phys. 136 144309
[17] Guo Y H, Zhang F Y, Ma H Z 2013 Commun. Comp. Chem. 1 99
[18] Ma J J 2013 Acta Phys. Sin. 62 023401 (in Chinese) [马建军 2013 物理学报 62 023401]
[19] Zhang D H, Zhang J Z H 1993 J. Chem. Phys. 99 5615
[20] Chu T S, Han K L 2005 J. Phys. Chem. A 109 2050
[21] Chu T S, Han K L 2008 Phys. Chem. Chem. Phys. 10 2431
[22] Ju L P, Han K L, Zhang J Z H 2009 J. Comput. Chem. 30 305
[23] Song J B, Gisiason E A 1993 J. Chem. Phys. 99 5117
[24] Wang M L, Han K L, He G Z 1998 J. Phys. Chem. A 102 10204
[25] Chen M D, Han K L, Lou N Q 2002 J. Chem. Phys. 357 483
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[1] Lee S H, Liu K 1998 J. Phys. Chem. A 102 8637
[2] ]Lee S H, Liu K 1998 Chem Phys. Lett. 290 323
[3] ]Lee S H, Liu K 2000 Appl. Phys. B 71 627
[4] Zyubin A S, Mebel A M, Chao S D, Skodje R T 2001 J. Chem. Phys. 114 320
[5] Ho T S, Hollebeek T, Rabitz H, Chao S D, Skodje R T, Zyubin A S, Mebel A M 2002 J. Chem. Phys. 116 4142
[6] Honvault P, Launay J M 2003 Chem. Phys. Lett. 370 371
[7] Maiti B, Schatz G C, Lendvay G 2004 J. Phys. Chem. A 108 8772
[8] Banares L, Castillo J F, Honvault P, Launay J M 2005 Phys. Chem. Chem. Phys. 7 627
[9] Lin S Y, Guo H 2005 J. Chem. Phys. 122 074304
[10] Chu T S, Han K L, Schatz G C 2007 J. Phys. Chem. A 111 8286
[11] L S J, Zhang P Y, Han K L, He G Z 2012 J. Chem. Phys. 136 094308
[12] L S J, Zhang P Y, Zhao M Y, He G Z 2012 Comp. Theo. Chem. 997 83
[13] Han K L, He G Z, Lou N Q 1989 J. Chem. Phys. 2 323 (in Chinese) [韩克利, 何国钟, 楼南泉1989 化学物理学报 2 323]
[14] Han K L, He G Z, Lou N Q 1996 J. Chem. Phys. 105 8699
[15] Chen M D, Han K L, Lou N Q 2002 Chem. Phys. Lett. 357 483
[16] Duan Z X, Li W L, Qiu M H 2012 J. Chem. Phys. 136 144309
[17] Guo Y H, Zhang F Y, Ma H Z 2013 Commun. Comp. Chem. 1 99
[18] Ma J J 2013 Acta Phys. Sin. 62 023401 (in Chinese) [马建军 2013 物理学报 62 023401]
[19] Zhang D H, Zhang J Z H 1993 J. Chem. Phys. 99 5615
[20] Chu T S, Han K L 2005 J. Phys. Chem. A 109 2050
[21] Chu T S, Han K L 2008 Phys. Chem. Chem. Phys. 10 2431
[22] Ju L P, Han K L, Zhang J Z H 2009 J. Comput. Chem. 30 305
[23] Song J B, Gisiason E A 1993 J. Chem. Phys. 99 5117
[24] Wang M L, Han K L, He G Z 1998 J. Phys. Chem. A 102 10204
[25] Chen M D, Han K L, Lou N Q 2002 J. Chem. Phys. 357 483
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