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In the present work, the long-range interaction potential part of potential energy surface (PES) of OH2+ system is revised and the new resulting PES apparently is more reasonable than the old one in the long-range part. Based on the new PES, the dynamics calculations of O+ +H2→ OH+ + H reaction are carried out at a state-to-state level of theory by using time-dependent quantum wave packet method with second order split operator in a collision energy range from 0.01 to 1.0 eV. The dynamic properties such as reaction probability, ro-vibrational resolved statereaction probability, integral cross section, differential cross section, and state specific rate constant are calculated and compared with available theoretical and experimental results. The results of ro-vibrational resolved state reaction probability reflect some dynamic properties such as resonances which is attributed to the deep well located on the reaction path. The vibrational resolved state reaction probability indicates that the excitation efficiency of the OH+ product is relatively low. The results of integral cross sections indicate that the present results are in better agreement with the experimental values than with previous theoretical calculations, especially in the low collision energy region. However, the state specific rate constant results underestimate the experimental values. The comparison betweenour calculations and the experimental results indicates that the contribution of the rotational excitation of H2 molecule should be included in the calculations. However, only the initial state v = 0, j = 0 is calculated in the present work. We suppose that the deviation of the present results from the experimental data is due to the fact that the rotational excitation of reactant isnot included in the present calculation. The differential cross section signals indicate that the complex-forming reaction mechanism isdominated in the case of low collision energy, but it transforms into abstract reaction mechanism as the collision energy further increases.
[1] Duley W W, Williams D A 1984 Interstellar Chemistry (New York: Academic Press) p251
[2] Armentrout P 2000 Int. J. Mass Spectrom. Ion Process. 200 21933
[3] Jambrina P G, Alvarino J M, Gerlich D, Hankel M, Herrero V J, Saez-Rabanos V, Aoiz F J 2012 Phys. Chem. Chem. Phys. 14 3346
Google Scholar
[4] Wang B B, Han Y C, Gao W, Cong S L 2017 Phys. Chem. Chem. Phys. 19 22926
Google Scholar
[5] Fehsenfeld F C, Schmeltekopf A L, Ferguson E E 1967 J. Chem. Phys. 46 2802
Google Scholar
[6] Kim J K, Theard L P, Huntress W T 1975 J. Chem. Phys. 62 45
Google Scholar
[7] Federer W, Villinger H, Howorka F, Lindinger W, Tosi P, Bassi D, Ferguson E 1984 Phys. Rev. Lett. 52 2084
Google Scholar
[8] Smith D, Adams N G, Miller T M 1978 J. Chem. Phys. 69 308
Google Scholar
[9] Burley J, Ervin K M, Armentrout P 1987 Int. J. Mass Spectrom. Ion Process 80 153
Google Scholar
[10] Sunderlin L, Armentrout P 1990 Chem. Phys. Lett. 167 188
Google Scholar
[11] Flesch G D, Ng C Y 1991 J. Chem. Phys. 94 2372
Google Scholar
[12] Li X, Huang Y L, Flesch G D, Ng C Y 1997 J. Chem. Phys. 106 564
Google Scholar
[13] Gillen K T, Mahan B H, Winn J S 1973 J. Chem. Phys. 58 5373
Google Scholar
[14] Gillen K T, Mahan B H, Winn J S 1973 J. Chem. Phys. 59 6380
Google Scholar
[15] Ng C Y 2002 J. Phys. Chem. A 106 5953
Google Scholar
[16] Martínez R, Millán J, González M 2004 J. Chem. Phys. 120 4705
Google Scholar
[17] Martínez R, Sierra J D, González M 2005 J. Chem. Phys. 123 174312
Google Scholar
[18] Martínez R, Lucas J M, Giménez X, Aguilar A, González M 2006 J. Chem. Phys. 124 144301
Google Scholar
[19] Martínez R, Sierra J D, Gray S K, González M 2006 J. Chem. Phys. 125 164305
Google Scholar
[20] Kłos J, Bulut N, Akpinar S 2012 Chem. Phys. Lett. 532 22
Google Scholar
[21] Xu W, Li W, Lv S, Zhai H, Duan Z, Zhang P 2012 J. Phys. Chem. A 116 10882
Google Scholar
[22] Gómez-Carrasco S, Godard B, Lique F, Bulut N, Kłos J, Roncero O, Aguado A, Aoiz F J, Castillo J F, Goicoechea J R 2014 Astrophys. J. 794 33
Google Scholar
[23] Bulut N, Castillo J F, Jambrina P G, Kłos J, Roncero O, Aoiz F J, Bañares L 2015 J. Phys. Chem. A 119 11951
Google Scholar
[24] Li W T, Yuan J C, Yuan M L, Zhang Y, Yao M H, Sun Z G 2018 Phys. Chem. Chem. Phys. 20 1039
Google Scholar
[25] 段志欣, 邱明辉, 姚翠霞 2014 63 063402
Google Scholar
Duan Z X, Qiu M H, Yao C X 2014 Acta Phys. Sin. 63 063402
Google Scholar
[26] 李文涛, 于文涛, 姚明海 2018 67 103401
Google Scholar
Li W T, Yu W T, Yao M H 2018 Acta Phys. Sin. 67 103401
Google Scholar
[27] 张静, 魏巍, 高守宝, 孟庆田 2015 64 063101
Google Scholar
Zhang J, Wei W, Gao S B, Meng Q T 2015 Acta Phys. Sin. 64 063101
Google Scholar
[28] Zhao B, Sun Z G, Guo H 2016 J. Chem. Phys. 144 214303
Google Scholar
[29] Zhao B, Sun Z G, Guo H 2016 J. Chem. Phys. 144 064104
Google Scholar
[30] Li W T, Chen M D, Sun Z G 2015 Chin. J. Chem. Phys. 28 415
Google Scholar
[31] Fleck J A, Morris J R, Feit M D 1976 Appl. Phys. 10 129
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图 1 新旧两个势能面的长程相互作用势比较
Figure 1. Comparison of the long range interaction potential for the old and new potential energy surfaces
图 2 90°, 120°, 150°和180°的最小能量路径
Figure 2. The minimum energy paths at 90°, 120°, 150°, and 180° angles
图 3 对于几个选定的总角动量J在能量范围0—1.0 eV的反应概率
Figure 3. The total reaction probabilities for several selected total angular momentum J in the collision energy from 0 to 1.0 eV
图 4 总角动量J = 0反应概率的振动分辨
Figure 4. The vibrational resolved reaction probabilities of the total angular momentum J = 0
图 5 O+ + H2(v = 0, j = 0) → OH+ (v' = 0, j' ) + H反应在总角动量J = 0时转动分辨的反应概率
Figure 5. Rotationally resolved reaction probabilities for the O+ + H2 (v = 0, j = 0) → OH+(v' = 0, j' ) + H reaction at total angular momentum J = 0
图 7 O+ + H2反应若干能量点的微分截面 (a)低能部分; (b) 高能部分
Figure 7. The differential cross sections of O+ + H2 reaction for several collision energies: (a) The low energy; (b) the high energy part
表 1 计算中使用的参数(除了特殊声明, 均采用原子单位a.u.)
Table 1. Parameters used in the calculation (The atomic unit is used in the calculation unless otherwise stated)
格点范围和大小 $R \in \left[ {0.1,16} \right],{N_R} = 279,N_R^{{\rm{int}}} = 159$ $r \in \left[ {0.1,15} \right],{N_r} = 279,N_r^{{\rm{asy}}} = 159$ 初始波包 Rc = 11.0, ${k_0} = \sqrt {2{E_0}{\mu_R}} $ ${\varDelta _R} = 0.2 {\rm{exp}}\left[ { - \dfrac{{{{\left( {R - {R_{\rm{c}}}} \right)}^2}}}{{2\varDelta _R^2}}} \right]{\rm{cos}}\left( {{k_0}R} \right)$;
其中E0 = 0.5 eV总传播时间 30000 最大总角
动量J70 
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[1] Duley W W, Williams D A 1984 Interstellar Chemistry (New York: Academic Press) p251
[2] Armentrout P 2000 Int. J. Mass Spectrom. Ion Process. 200 21933
[3] Jambrina P G, Alvarino J M, Gerlich D, Hankel M, Herrero V J, Saez-Rabanos V, Aoiz F J 2012 Phys. Chem. Chem. Phys. 14 3346
Google Scholar
[4] Wang B B, Han Y C, Gao W, Cong S L 2017 Phys. Chem. Chem. Phys. 19 22926
Google Scholar
[5] Fehsenfeld F C, Schmeltekopf A L, Ferguson E E 1967 J. Chem. Phys. 46 2802
Google Scholar
[6] Kim J K, Theard L P, Huntress W T 1975 J. Chem. Phys. 62 45
Google Scholar
[7] Federer W, Villinger H, Howorka F, Lindinger W, Tosi P, Bassi D, Ferguson E 1984 Phys. Rev. Lett. 52 2084
Google Scholar
[8] Smith D, Adams N G, Miller T M 1978 J. Chem. Phys. 69 308
Google Scholar
[9] Burley J, Ervin K M, Armentrout P 1987 Int. J. Mass Spectrom. Ion Process 80 153
Google Scholar
[10] Sunderlin L, Armentrout P 1990 Chem. Phys. Lett. 167 188
Google Scholar
[11] Flesch G D, Ng C Y 1991 J. Chem. Phys. 94 2372
Google Scholar
[12] Li X, Huang Y L, Flesch G D, Ng C Y 1997 J. Chem. Phys. 106 564
Google Scholar
[13] Gillen K T, Mahan B H, Winn J S 1973 J. Chem. Phys. 58 5373
Google Scholar
[14] Gillen K T, Mahan B H, Winn J S 1973 J. Chem. Phys. 59 6380
Google Scholar
[15] Ng C Y 2002 J. Phys. Chem. A 106 5953
Google Scholar
[16] Martínez R, Millán J, González M 2004 J. Chem. Phys. 120 4705
Google Scholar
[17] Martínez R, Sierra J D, González M 2005 J. Chem. Phys. 123 174312
Google Scholar
[18] Martínez R, Lucas J M, Giménez X, Aguilar A, González M 2006 J. Chem. Phys. 124 144301
Google Scholar
[19] Martínez R, Sierra J D, Gray S K, González M 2006 J. Chem. Phys. 125 164305
Google Scholar
[20] Kłos J, Bulut N, Akpinar S 2012 Chem. Phys. Lett. 532 22
Google Scholar
[21] Xu W, Li W, Lv S, Zhai H, Duan Z, Zhang P 2012 J. Phys. Chem. A 116 10882
Google Scholar
[22] Gómez-Carrasco S, Godard B, Lique F, Bulut N, Kłos J, Roncero O, Aguado A, Aoiz F J, Castillo J F, Goicoechea J R 2014 Astrophys. J. 794 33
Google Scholar
[23] Bulut N, Castillo J F, Jambrina P G, Kłos J, Roncero O, Aoiz F J, Bañares L 2015 J. Phys. Chem. A 119 11951
Google Scholar
[24] Li W T, Yuan J C, Yuan M L, Zhang Y, Yao M H, Sun Z G 2018 Phys. Chem. Chem. Phys. 20 1039
Google Scholar
[25] 段志欣, 邱明辉, 姚翠霞 2014 63 063402
Google Scholar
Duan Z X, Qiu M H, Yao C X 2014 Acta Phys. Sin. 63 063402
Google Scholar
[26] 李文涛, 于文涛, 姚明海 2018 67 103401
Google Scholar
Li W T, Yu W T, Yao M H 2018 Acta Phys. Sin. 67 103401
Google Scholar
[27] 张静, 魏巍, 高守宝, 孟庆田 2015 64 063101
Google Scholar
Zhang J, Wei W, Gao S B, Meng Q T 2015 Acta Phys. Sin. 64 063101
Google Scholar
[28] Zhao B, Sun Z G, Guo H 2016 J. Chem. Phys. 144 214303
Google Scholar
[29] Zhao B, Sun Z G, Guo H 2016 J. Chem. Phys. 144 064104
Google Scholar
[30] Li W T, Chen M D, Sun Z G 2015 Chin. J. Chem. Phys. 28 415
Google Scholar
[31] Fleck J A, Morris J R, Feit M D 1976 Appl. Phys. 10 129
-
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