-
Sulfur in hydrogen combustion reaction chemistry, which plays an important role in meteorology, combustion reactions, and atmospheric pollution, has been extensively investigated recently. And its reverse reaction has also been a research object gradually. The research in this paper is based on the exact potential energy surface (L S J, Zhang P Y, Han K L, He G Z 2012 J. Chem. Phys. 136 094308), with using the method of quasi-classical trajectory on the exchange reaction of H (D)+SH/SD dynamic properties. In this paper, the scalar properties are calculated, including the cross section, rate constant, opacity function, product vibrational, rotational distributions, product scattering direction, rotational angular momentum orientation, and alignment properties. In this paper, how the collision energy and the isotope affect the reaction H (D)+SH/SD kinetic properties is analyzed in detail. The results show that as collision energy increases, the reaction cross section increases, product backscatter weakens gradually while the product rotational angular momentum alignment and orientation nature strengthen gradually. In addition, the isotope effect has a significant influence on the reaction kinetics. The reaction mechanism which is shown in the title and based on the reaction kinetics and the potential energy surface, is also discussed in this paper.
-
Keywords:
- quasi-classical trajectory /
- reaction cross sections /
- rate constant /
- ro-vibrational distribution
[1] Maiti B, Schatz G C, Lendvay G 2004 J. Chem. Phys. A 108 8772
[2] Kłos J A, Dagdigian P J, Alexander M H 2007 J. Chem. Phys. 127 154321
[3] Lara M, Jambrina P G, Varandas A, Launay J M, Aoiz F J 2011 J. Chem. Phys. 135 134313
[4] Berteloite C, Lara M, Bergeat A, Le Picard S D, Dayou F, Hickson K M, Canosa A, Naulin C, Launay J M, Sims I R, Costes M 2010 Phys. Rev. Lett. 105 203201
[5] Lee S H, Liu K 1998 Chem. Phys. Lett. 290 323
[6] Martin R L 1983 J. Phys. Chem. 87 750
[7] L S J, Zhang P Y, Han K L, He G Z 2012 J. Chem. Phys. 136 94308
[8] Bai M M, Ge M H, Yang H, Zheng Y J 2012 Chin. Phys. B 21 123401
[9] L S J, Zhang P Y, He G Z 2012 Chin. Phys. Lett. 29 073401
[10] L S J, Zhang P Y, He G Z 2012 Chin. J. Chem. Phys. 25 291
[11] Guo Y H, Zhang F Y, Ma H Z 2013 Commun. Comput. Chem. 1 99
[12] Guo Y H, Zhang F Y, Ma H Z 2013 Chin. Phys. B 22 053402
[13] Li Y M, Sun P 2011 Chem. Phys. 389 116
[14] Braunstein M, Adler Golden S, Maiti B, Schatz G 2004 J. Chem. Phys. 120 4316
[15] Zhang W Q, Cong S L, Zhang C H, Xu X S, Chen M D 2009 J. Phys. Chem. A 113 4192
[16] Brando J, Rio C 2007 Mol. Phys. 105 359
[17] Hou C Y, Li Y M 2009 Chem. Phys. 364 64
[18] Jorfi M, Honvault P 2011 Phys. Chem. Chem. Phys. 13 8414
[19] Kong H, Liu X G, Xu W W, Liang J J, Zhang Q G 2009 Acta Phys. Sin. 58 6926 (in Chinese) [孔浩, 刘新国, 许文武, 梁景娟, 张庆刚 2009 物理学报 58 6926]
[20] Xia W Z, Yu Y J, Yang C L 2012 Acta Phys. Sin. 61 223401 (in Chinese) [夏文泽, 于永江, 杨传路 2012物理学报 61 223401]
[21] Wang M L, Han K L, He G Z 1998 J. Phys. Chem. A 102 10204
[22] Wang M L, Han K L, He G Z 1998 J. Chem. Phys. 109 5446
[23] Chu T S, Han K L 2008 Phys. Chem. Chem. Phys. 10 2431
[24] Li H, Zheng B, Meng Q T 2012 Acta Phys. Sin. 61 153401 (in Chinese) [李红, 郑斌, 孟庆田 2012 物理学报 61 153401]
[25] Liu Y F, He X H, Shi D H, Sun J F 2011 Chin. Phys. B 20 078201
[26] Chen T Y, Zhang W P, Wang X Q, Zhao G J 2009 Chem. Phys. 365 158
[27] Wang W, Rosa C, Brandao J 2006 Chem. Phys. Lett. 418 250
[28] Varandas A J C, Poveda L 2006 Theor. Chim. Acta 116 404
[29] Aoiz F J, Brouard M, Enriquez P A 1996 J. Chem. Phys. 105 4964
[30] Xu Z H, Zong F J 2011 Chin. Phys. B 20 063104
[31] Liu Y F, Liu Y L, Liang B 2012 Chin. Phys. B 21 098201
-
[1] Maiti B, Schatz G C, Lendvay G 2004 J. Chem. Phys. A 108 8772
[2] Kłos J A, Dagdigian P J, Alexander M H 2007 J. Chem. Phys. 127 154321
[3] Lara M, Jambrina P G, Varandas A, Launay J M, Aoiz F J 2011 J. Chem. Phys. 135 134313
[4] Berteloite C, Lara M, Bergeat A, Le Picard S D, Dayou F, Hickson K M, Canosa A, Naulin C, Launay J M, Sims I R, Costes M 2010 Phys. Rev. Lett. 105 203201
[5] Lee S H, Liu K 1998 Chem. Phys. Lett. 290 323
[6] Martin R L 1983 J. Phys. Chem. 87 750
[7] L S J, Zhang P Y, Han K L, He G Z 2012 J. Chem. Phys. 136 94308
[8] Bai M M, Ge M H, Yang H, Zheng Y J 2012 Chin. Phys. B 21 123401
[9] L S J, Zhang P Y, He G Z 2012 Chin. Phys. Lett. 29 073401
[10] L S J, Zhang P Y, He G Z 2012 Chin. J. Chem. Phys. 25 291
[11] Guo Y H, Zhang F Y, Ma H Z 2013 Commun. Comput. Chem. 1 99
[12] Guo Y H, Zhang F Y, Ma H Z 2013 Chin. Phys. B 22 053402
[13] Li Y M, Sun P 2011 Chem. Phys. 389 116
[14] Braunstein M, Adler Golden S, Maiti B, Schatz G 2004 J. Chem. Phys. 120 4316
[15] Zhang W Q, Cong S L, Zhang C H, Xu X S, Chen M D 2009 J. Phys. Chem. A 113 4192
[16] Brando J, Rio C 2007 Mol. Phys. 105 359
[17] Hou C Y, Li Y M 2009 Chem. Phys. 364 64
[18] Jorfi M, Honvault P 2011 Phys. Chem. Chem. Phys. 13 8414
[19] Kong H, Liu X G, Xu W W, Liang J J, Zhang Q G 2009 Acta Phys. Sin. 58 6926 (in Chinese) [孔浩, 刘新国, 许文武, 梁景娟, 张庆刚 2009 物理学报 58 6926]
[20] Xia W Z, Yu Y J, Yang C L 2012 Acta Phys. Sin. 61 223401 (in Chinese) [夏文泽, 于永江, 杨传路 2012物理学报 61 223401]
[21] Wang M L, Han K L, He G Z 1998 J. Phys. Chem. A 102 10204
[22] Wang M L, Han K L, He G Z 1998 J. Chem. Phys. 109 5446
[23] Chu T S, Han K L 2008 Phys. Chem. Chem. Phys. 10 2431
[24] Li H, Zheng B, Meng Q T 2012 Acta Phys. Sin. 61 153401 (in Chinese) [李红, 郑斌, 孟庆田 2012 物理学报 61 153401]
[25] Liu Y F, He X H, Shi D H, Sun J F 2011 Chin. Phys. B 20 078201
[26] Chen T Y, Zhang W P, Wang X Q, Zhao G J 2009 Chem. Phys. 365 158
[27] Wang W, Rosa C, Brandao J 2006 Chem. Phys. Lett. 418 250
[28] Varandas A J C, Poveda L 2006 Theor. Chim. Acta 116 404
[29] Aoiz F J, Brouard M, Enriquez P A 1996 J. Chem. Phys. 105 4964
[30] Xu Z H, Zong F J 2011 Chin. Phys. B 20 063104
[31] Liu Y F, Liu Y L, Liang B 2012 Chin. Phys. B 21 098201
-
[1] Zhao Wen-Li, Song Yu-Zhi, Ma Chao, Gao Feng, Meng Qing-Tian. Quantum dynamics study of reaction H+SiH using a new potential energy surface of SiH2(11A′). Acta Physica Sinica, 2024, 73(20): 203401. doi: 10.7498/aps.73.20240859 [2] Zhu Chuan-Xin, Qin Jian-Guo, Zheng Pu, Jiang Li, Zhu Tong-Hua, Lu Xin-Xin. Measurement of 191Ir(n,2n)190Ir cross section near 14 MeV. Acta Physica Sinica, 2022, 71(19): 192501. doi: 10.7498/aps.71.20220776 [3] Zhao Wen-Li, Sun Feng-Wei, Zhang Hong, Wang Yong-Gang, Gao Feng, Meng Qing-Tian. Quantum dynamics studies of the $\rm D+SiD^+ \to D_2+Si^ +$ reaction. Acta Physica Sinica, 2022, 71(22): 228201. doi: 10.7498/aps.71.20221155[4] Zhang Qi-Wei, Luan Guang-Yuan, Ren Jie, Ruan Xi-Chao, He Guo-Zhu, Bao Jie, Sun Qi, Huang Han-Xiong, Wang Zhao-Hui, Gu Min-Hao, Yu Tao, Xie Li-Kun, Chen Yong-Hao, An Qi, Bai Huai-Yong, Bao Yu, Cao Ping, Chen Hao-Lei, Chen Qi-Ping, Chen Yu-Kai, Chen Zhen, Cui Zeng-Qi, Fan Rui-Rui, Feng Chang-Qing, Gao Ke-Qing, Han Chang-Cai, Han Zi-Jie, He Yong-Cheng, Hong Yang, Huang Wei-Ling, Huang Xi-Ru, Ji Xiao-Lu, Ji Xu-Yang, Jiang Wei, Jiang Hao-Yu, Jiang Zhi-Jie, Jing Han-Tao, Kang Ling, Kang Ming-Tao, Li Bo, Li Chao, Li Jia-Wen, Li Lun, Li Qiang, Li Xiao, Li Yang, Liu Rong, Liu Shu-Bin, Liu Xing-Yan, Mu Qi-Li, Ning Chang-Jun, Qi Bin-Bin, Ren Zhi-Zhou, Song Ying-Peng, Song Zhao-Hui, Sun Hong, Sun Kang, Sun Xiao-Yang, Sun Zhi-Jia, Tan Zhi-Xin, Tang Hong-Qing, Tang Jing-Yu, Tang Xin-Yi, Tian Bin-Bin, Wang Li-Jiao, Wang Peng-Cheng, Wang Qi, Wang Tao-Feng, Wen Jie, Wen Zhong-Wei, Wu Qing-Biao, Wu Xiao-Guang, Wu Xuan, Yang Yi-Wei, Yi Han, Yu Li, Yu Yong-Ji, Zhang Guo-Hui, Zhang Lin-Hao, Zhang Xian-Peng, Zhang Yu-Liang, Zhang Zhi-Yong, Zhao Yu-Bin, Zhou Lu-Ping, Zhou Zu-Ying, Zhu Dan-Yang, Zhu Ke-Jun, Zhu Peng, Zhu Xing-Hua. Cross section measurement of neutron capture reaction based on back-streaming white neutron source at China spallation neutron source. Acta Physica Sinica, 2021, 70(22): 222801. doi: 10.7498/aps.70.20210742 [5] Yuan Fang-Yuan, Zhu Zi-Liang. State-to-state dynamics of D + DBr reaction. Acta Physica Sinica, 2020, 69(11): 113401. doi: 10.7498/aps.69.20200321 [6] Lyu Zi-Yao, Pan Yu-Jia, Wang Chang-Shun. Temperature dependent characteristics of photo-induced birefringence in different types of azo materials. Acta Physica Sinica, 2017, 66(24): 244203. doi: 10.7498/aps.66.244203 [7] Tang Xiao-Ping, Zhou Can-Hua, He Xiao-Hu, Yu Dong-Qi, Yang Yang. Influence of collision energy on the stereodynamics of the H+CH+→C++H2 reaction. Acta Physica Sinica, 2017, 66(2): 023401. doi: 10.7498/aps.66.023401 [8] Duan Zhi-Xin, Qiu Ming-Hui, Yao Cui-Xia. Quantum wave-packet and quasiclassical trajectory of reaction S(3P)+HD. Acta Physica Sinica, 2014, 63(6): 063402. doi: 10.7498/aps.63.063402 [9] Ma Jian-Jun. Collision energy effect on stereodynamics for Sr+CH3I→SrI+CH3. Acta Physica Sinica, 2014, 63(6): 063401. doi: 10.7498/aps.63.063401 [10] Xu Xue-Song, Yang Kun, Sun Jia-Shi, Yin Shu-Hui. Dynamics for the reaction O+DCl→OD+Cl. Acta Physica Sinica, 2014, 63(10): 103401. doi: 10.7498/aps.63.103401 [11] Ma Jian-Jun. Effect of rotational excitation of NO on the stereodynamics for the reaction N(4S)+NO(X2Π)→N2(X3Σg-)+O(3P). Acta Physica Sinica, 2013, 62(2): 023401. doi: 10.7498/aps.62.023401 [12] Xia Wen-Ze, Yu Yong-Jiang, Yang Chuang-Lu. Influences of isotopic variant and collision energy on the stereodynamics of the N(4S)+H2 reactive system. Acta Physica Sinica, 2012, 61(22): 223401. doi: 10.7498/aps.61.223401 [13] Li Hong, Zheng Bin, Meng Qing-Tian. Quasi-classical trajectory approach to the influence of the rotational excitation on the stereodynamics of the reaction O+HBrOH+Br. Acta Physica Sinica, 2012, 61(15): 153401. doi: 10.7498/aps.61.153401 [14] Zhu Zhi-Yan, Zhu Zheng-He, Zhang Li, Li Pei-Gang, Tang Wei-Hua, Zheng Ying-Ying. Isotope interchange reaction dynamics of the T+OD system. Acta Physica Sinica, 2011, 60(12): 123102. doi: 10.7498/aps.60.123102 [15] Wang Ping. The quasi-classical trajectory study in the reaction C+OH(v=0—3, j=0—3)→CO+H. Acta Physica Sinica, 2011, 60(5): 053401. doi: 10.7498/aps.60.053401 [16] Feng Xing, Zhu Zheng-He, Liu Xiao-Ya, Yang Xiang-Dong, Huang Wei. Theoretical study on molecular reaction dynamics of the SiH2 system. Acta Physica Sinica, 2009, 58(12): 8217-8223. doi: 10.7498/aps.58.8217 [17] Huang Ming-Hui, Gan Zai-Guo, Fan Hong-Mei, Su Peng-Yuan, Ma Long, Zhou Xiao-Hong, Li Jun-Qing. The driving potential and cross sections for synthesizing super heavy nuclei with hot fusion. Acta Physica Sinica, 2008, 57(3): 1569-1575. doi: 10.7498/aps.57.1569 [18] Lu Xiao, Sun Xiao-Jun, Yang Yong-Xu. Study on the 16O(p,pα)12C and 16O (α，2α) 12C knockout reactions according to the independent α-cluster mode l. Acta Physica Sinica, 2003, 52(9): 2131-2134. doi: 10.7498/aps.52.2131 [19] Sun Gui-Hua, Yang Xiang-Dong. . Acta Physica Sinica, 2002, 51(3): 506-511. doi: 10.7498/aps.51.506 [20] NING ZHEN-JIANG, LI JIA-XING, GUO ZHONG-YAN, ZHAN WEN-LONG, WANG JIAN-SONG, XIAO GUO-QING, WANG QUAN-JIN, WANG JIN-CHUAN, WANG MENG, WANG JIAN-FENG, CHEN ZHI-QIANG. MEASUREMENT OF TOTAL REACTION CROSS SECTIONFOR EXOTIC LIGHT PROTON-RICH NUCLEUS 12N. Acta Physica Sinica, 2001, 50(4): 644-648. doi: 10.7498/aps.50.644
Catalog
Metrics
- Abstract views: 5987
- PDF Downloads: 384
- Cited By: 0
下载:
