State-to-state dynamics of F(2P)+HO(2Π) →O(3P)+HF(1∑+) reaction on 13A

doi:10.1088/1674-1056/27/2/023102

中国物理B ›› 2018, Vol. 27 ›› Issue (2): 23102-023102.doi: 10.1088/1674-1056/27/2/023102

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

State-to-state dynamics of F(²P)+HO(²Π) →O(³P)+HF(¹∑⁺) reaction on 1³A" potential energy surface

Juan Zhao(赵娟), Hui Wu(吴慧), Hai-Bo Sun(孙海波), Li-Fei Wang(王立飞)

1. College of Science, Shandong Jiaotong University, Jinan 250357, China;
2. State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China;
3. College of Science, Jiangnan University, Wuxi 214122, China

收稿日期:2017-09-29 修回日期:2017-11-20 出版日期:2018-02-05 发布日期:2018-02-05
通讯作者: Juan Zhao E-mail:zhjuan2002@126.com
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11504206 and 11404049), the China Postdoctoral Science Foundation (CPSF) (Grant No. 2014M561259), and the Ph. D. Research Start-up Fund of Shandong Jiaotong University.

State-to-state dynamics of F(²P)+HO(²Π) →O(³P)+HF(¹∑⁺) reaction on 1³A" potential energy surface

Juan Zhao(赵娟)^1,2, Hui Wu(吴慧)³, Hai-Bo Sun(孙海波)¹, Li-Fei Wang(王立飞)¹

1. College of Science, Shandong Jiaotong University, Jinan 250357, China;
2. State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China;
3. College of Science, Jiangnan University, Wuxi 214122, China

Received:2017-09-29 Revised:2017-11-20 Online:2018-02-05 Published:2018-02-05
Contact: Juan Zhao E-mail:zhjuan2002@126.com
About author:31.15.xv; 34.50.-s; 03.67.Lx
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11504206 and 11404049), the China Postdoctoral Science Foundation (CPSF) (Grant No. 2014M561259), and the Ph. D. Research Start-up Fund of Shandong Jiaotong University.

摘要/Abstract

摘要： State-to-state time-dependent quantum dynamics calculations are carried out to study F(²P)+HO(²Π)→O(³P)+HF(¹∑⁺) reaction on 1³A" ground potential energy surface (PES). The vibrationally resolved reaction probabilities and the total integral cross section agree well with the previous results. Due to the heavy-light-heavy (HLH) system and the large exoergicity, the obvious vibrational inversion is found in a state-resolved integral cross section. The total differential cross section is found to be forward-backward scattering biased with strong oscillations at energy lower than a threshold of 0.10 eV, which is the indication of the indirect complex-forming mechanism. When the collision energy increases to greater than 0.10 eV, the angular distribution of the product becomes a strong forward scattering, and almost all the products are distributed at θ_t=0°. This forward-peaked distribution can be attributed to the larger J partial waves and the property of the F atom itself, which make this reaction a direct abstraction process. The state-resolved differential cross sections are basically forward-backward symmetric for v'=0, 1, and 2 at a collision energy of 0.07 eV; for a collision energy of 0.30 eV, it changes from backward/sideward scattering to forward peaked as v' increasing from 0 to 3. These results indicate that the contribution of differential cross sections with more highly vibrational excited states to the total differential cross sections is principal, which further verifies the vibrational inversion in the products.

关键词: state-to-state quantum dynamics, time-dependent wave packet, differential cross section, F(²P)+HO(²Π)

Abstract: State-to-state time-dependent quantum dynamics calculations are carried out to study F(²P)+HO(²Π)→O(³P)+HF(¹∑⁺) reaction on 1³A" ground potential energy surface (PES). The vibrationally resolved reaction probabilities and the total integral cross section agree well with the previous results. Due to the heavy-light-heavy (HLH) system and the large exoergicity, the obvious vibrational inversion is found in a state-resolved integral cross section. The total differential cross section is found to be forward-backward scattering biased with strong oscillations at energy lower than a threshold of 0.10 eV, which is the indication of the indirect complex-forming mechanism. When the collision energy increases to greater than 0.10 eV, the angular distribution of the product becomes a strong forward scattering, and almost all the products are distributed at θ_t=0°. This forward-peaked distribution can be attributed to the larger J partial waves and the property of the F atom itself, which make this reaction a direct abstraction process. The state-resolved differential cross sections are basically forward-backward symmetric for v'=0, 1, and 2 at a collision energy of 0.07 eV; for a collision energy of 0.30 eV, it changes from backward/sideward scattering to forward peaked as v' increasing from 0 to 3. These results indicate that the contribution of differential cross sections with more highly vibrational excited states to the total differential cross sections is principal, which further verifies the vibrational inversion in the products.

Key words: state-to-state quantum dynamics, time-dependent wave packet, differential cross section, F(²P)+HO(²Π)

中图分类号: (Molecular dynamics and other numerical methods)

31.15.xv

34.50.-s (Scattering of atoms and molecules) 03.67.Lx (Quantum computation architectures and implementations)

赵娟, 吴慧, 孙海波, 王立飞. State-to-state dynamics of F(²P)+HO(²Π) →O(³P)+HF(¹∑⁺) reaction on 1³A" potential energy surface[J]. 中国物理B, 2018, 27(2): 23102-023102.

Juan Zhao(赵娟), Hui Wu(吴慧), Hai-Bo Sun(孙海波), Li-Fei Wang(王立飞). State-to-state dynamics of F(²P)+HO(²Π) →O(³P)+HF(¹∑⁺) reaction on 1³A" potential energy surface[J]. Chin. Phys. B, 2018, 27(2): 23102-023102.

参考文献 36

[1]	Balucani N, Beneventi L, Casavecchia P and Volpi G G 1991 Chem. Phys. Lett. 180 34
[2]	Han K L and He G Z 2007 J. Photochem. Photobio. C:Photochem. Rev. 8 55
[3]	Tsurumaki H, Fujimura Y and Kajimoto O 2000 J. Chem. Phys. 112 8338
[4]	Balucani N, Casavecchia P, Stranges D and Volpi G G 1993 Chem. Phys. Lett. 211 469
[5]	Alagia M, Aquilanti V, Ascenzi D, Balucani N, Cappelletti D, Cartechini L, Casavecchia P, Pirani F, Sanchini G and Volpi G G 1997 Isr. J. Chem. 37 329
[6]	Girard Y and Chaquin P 2003 J. Phys. Chem. A 107 10462
[7]	Gómez Carrasco S, González Sánchez L and Aguado A 2004 Chem. Phys. Lett. 383 25
[8]	Gómez Carrasco S, González Sánchez L and Aguado A 2004 J. Chem. Phys. 121 4605
[9]	González Sánchez L, Gómez Carrasco S, Aguado A, Paniagua M, Luz Hernánder M, Alariño J M and Roncero O 2004 Mol. Phys. 102 2381
[10]	Gómez Carrasco S and Roncero O 2006 J. Chem. Phys. 125 054102
[11]	Gómez Carrasco S, Roncero O and González Sánchez L 2004 J. Chem. Phys. 121 309
[12]	González Sánchez L, Gómez Carrasco S and Aguado A 2005 J. Chem. Phys. 123 114310
[13]	Gómez Carrasco S, Aguado A, Paniagua M and Roncero O 2006 J. Chem. Phys. 125 164321
[14]	Zanchet A, González Lezana T, Aguado A, Gómez Carrasco S and Roncero O 2010 J. Phys. Chem.A 114 9733
[15]	Gómez Carrasco S, Aguado A, Paniagua M and Roncero O 2007 J. Photochem. Photobiol. A 190 145
[16]	Gómez Carrasco S, Hernández M L and AlvarinÕ J M 2007 Chem. Phys. Lett. 435 188
[17]	Gogtas F 2008 J. Comput. Chem. 29 1889
[18]	Zhao J, Xu Y, Yue D G and Meng Q T 2009 Chem. Phys. Lett. 471 160
[19]	Meng Q T, Zhao J, Xu Y and Yue D G 2009 Chem. Phys. 362 65
[20]	Zhao J, Xu Y, Yue D G and Meng Q T 2009 J. Phys. B:At. Mol. Opt. Phys. 42 165006
[21]	Zhao J, Xu Y and Meng Q T 2010 Acta Phys. Sin. 59 144(in Chinese)
[22]	Chu T S, Zhang H, Yuan S P, Fu A P, Si H Z, Tian F H and Duan Y B 2009 J. Phys. Chem. A 113 3470
[23]	Chu T S 2010 J. Comp. Chem. 31 1385
[24]	Zhao D, Zhang T Y and Chu T S 2010 Can. J. Chem. 88 893
[25]	Zhao D, Chu T S and Hao C 2012 J. Mole. Mode. 18 3283
[26]	Zhao D, Chu T S and Hao C 2013 Chin. Phys. B 22 063401
[27]	Zhang P Y and Han K L 2013 J. Phys. Chem. A 117 8512
[28]	Zhang P Y and Han K L 2014 J. Phys. Chem. A 118 8929
[29]	Zhang P Y and Han K L 2015 Int. J. Quantum Chem. 115 738
[30]	Wu H, Yao C X, He X H and Zhang P Y 2016 J. Chem. Phys. 144 184301
[31]	Wu H, Duan Z X, Yin S H and Zhao G J 2016 J. Chem. Phys. 145 124305
[32]	Zhang J, Gao S B, Wu H and Meng Q T 2015 J. Phys. Chem. A 119 8959
[33]	Zhang Y 2016 Chin. Phys. B 25 123104
[34]	Song H W, Lee S Y, Sun Z G and Lu Y P 2013 J. Chem. Phys. 138 054305/1
[35]	Shen Z T, Cao J W and Bian W S 2015 J. Chem. Phys. 142 164309
[36]	Xie W, Liu L, Sun Z, Guo H and Dawes R 2015 J. Chem. Phys. 142 064308

State-to-state dynamics of F(²P)+HO(²Π) →O(³P)+HF(¹∑⁺) reaction on 1³A" potential energy surface

State-to-state dynamics of F(²P)+HO(²Π) →O(³P)+HF(¹∑⁺) reaction on 1³A" potential energy surface

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