The effect of the rotational excitation of NO on the stereodynamics for the reaction C(3P) + NO (X2Π)→CN (X2∑+) +O (3P)

doi:10.1088/1674-1056/22/6/063402

中国物理B ›› 2013, Vol. 22 ›› Issue (6): 63402-063402.doi: 10.1088/1674-1056/22/6/063402

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

The effect of the rotational excitation of NO on the stereodynamics for the reaction C(³P) + NO (X²Π)→CN (X²∑⁺) +O (³P)

马建军, 邹勇, 刘厚通

Department of Applied Physics, Anhui University of Technology, Maanshan 243002, China

收稿日期:2012-10-06 修回日期:2012-12-10 出版日期:2013-05-01 发布日期:2013-05-01
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 41075027).

The effect of the rotational excitation of NO on the stereodynamics for the reaction C(³P) + NO (X²Π)→CN (X²∑⁺) +O (³P)

Ma Jian-Jun (马建军), Zou Yong (邹勇), Liu Hou-Tong (刘厚通)

Department of Applied Physics, Anhui University of Technology, Maanshan 243002, China

Received:2012-10-06 Revised:2012-12-10 Online:2013-05-01 Published:2013-05-01
Contact: Ma Jian-Jun E-mail:mjjdlut@163.com
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 41075027).

摘要/Abstract

摘要： The stereodynamic properties of the reaction C(³P) + NO (X²Π)→CN (X²∑⁺) +O (³P) in different rotational states of reactant NO are studied theoretically by using quasiclassical trajectory method on 2A00 and 2A0 potential energy surfaces (PESs) at a collision energy of 0.06 eV. The vector properties in different rotational states on the two surfaces are discussed in detail. The results indicate that the rotational excitation of NO has considerable influence on the stereodynamic property of reaction occurring on the two surfaces. At the same time, the calculated polarization-dependent differential cross sections (PDDCSs) in different initial rotational states manifest that products are strongly polarized at three scattering angles.

关键词: quasiclassical trajectory, vector correlation, rotational excitation

Abstract: The stereodynamic properties of the reaction C(³P) + NO (X²Π)→CN (X²∑⁺) +O (³P) in different rotational states of reactant NO are studied theoretically by using quasiclassical trajectory method on 2A00 and 2A0 potential energy surfaces (PESs) at a collision energy of 0.06 eV. The vector properties in different rotational states on the two surfaces are discussed in detail. The results indicate that the rotational excitation of NO has considerable influence on the stereodynamic property of reaction occurring on the two surfaces. At the same time, the calculated polarization-dependent differential cross sections (PDDCSs) in different initial rotational states manifest that products are strongly polarized at three scattering angles.

Key words: quasiclassical trajectory, vector correlation, rotational excitation

中图分类号: (Chemical reactions)

34.50.Lf

82.20.Kh (Potential energy surfaces for chemical reactions)

马建军, 邹勇, 刘厚通. The effect of the rotational excitation of NO on the stereodynamics for the reaction C(³P) + NO (X²Π)→CN (X²∑⁺) +O (³P)[J]. 中国物理B, 2013, 22(6): 63402-063402.

Ma Jian-Jun (马建军), Zou Yong (邹勇), Liu Hou-Tong (刘厚通). The effect of the rotational excitation of NO on the stereodynamics for the reaction C(³P) + NO (X²Π)→CN (X²∑⁺) +O (³P)[J]. Chin. Phys. B, 2013, 22(6): 63402-063402.

参考文献 51

[1]	Krause H F 1981 Chem. Phys. Lett. 78 78
[2]	Dorthe G, Costes M, Naulin C, Joussot-Dubien J, Vaucamps C and Nouchi G 1985 J. Chem. Phys. 83 3171
[3]	Sekiya H, Tsuji M and Nishimura Y 1986 J. Chem. Phys. 84 3739
[4]	Naulin C, Costes M and Dorthe G 1991 Chem. Phys. 153 519
[5]	Dean A J, Hanson R K and Bowman C T 1991 J. Phys. Chem. 95 3180
[6]	Costes M, Naulin C, Ghanem N and Dorthe G 1993 J. Chem. Soc. Faraday Trans. 89 1501
[7]	Bergeat A, Calvo T, Dorthe G and Loison J C 1999 Chem. Phys. Lett. 308 7
[8]	Halvick P, Rayez J C and Evleth E M 1984 J. Chem. Phys. 81 728
[9]	Rayez J C, Halvick P, Rayez M T and Duguay B 1986 Chem. Phys. 101 401
[10]	Halvick P, Rayez J C, Rayez M T and Duguay B 1987 Chem. Phys. 114 375
[11]	Halvick P and Rayez J C 1989 Chem. Phys. 131 375
[12]	Wallin E, Elofson P and Holmlid L 1992 Chem. Phys. 163 37
[13]	Wallin E, Elofson P and Holmlid L 1994 Chem. Phys. 185 91
[14]	Monnerville M, Halvick P and Rayez J C 1993 J. Chem. Soc. Faraday Trans. 89 1579
[15]	Simonson M, Marković N, Nordholm S and Persson B 1995 J. Chem. Phys. 200 141
[16]	Persson B J, Roos B O and Simonson M 1995 Chem. Phys. Lett. 234 382
[17]	Beghin A, Stoecklin T and Rayez J C 1995 Chem. Phys. 195 259
[18]	Wadi H and Wiesenfeld L 1999 Chem. Phys. Lett. 300 37
[19]	Monnerville M, Peoux G, Briquez S and Halvick P 2000 Chem. Phys. Lett. 322 157
[20]	Andersson S, Marković N and Nyman G 2000 Phys. Chem. Chem. Phys. 2 613
[21]	Andersson S, Marković N and Nyman G 2000 Chem. Phys. 259 99
[22]	Abrol R, Wiesenfeld L, Lambert B and Kuppermann A 2001 J. Chem. Phys. 114 7461
[23]	Andersson S, Marković N and Nyman G 2003 J. Phys. Chem. A 107 5439
[24]	Frankcombe T J and Andersson S 2012 J. Phys. Chem. A 116 4705
[25]	Ma J J and Cong S L 2009 J. At. Mol. Phys. 26 1073
[26]	Kim S K and Herschbach D R 1987 Fara. Disc. Chem. Soc. 84 159
[27]	Case D E, McClelland G M and Heschbach D R 1978 Mol. Phys. 35 541
[28]	Shafer-Ray N E, Orr-Ewing A J and Zare R N 1995 J. Phys. Chem. 99 7591
[29]	Aoiz F J, Brouard M and Enriquez P A 1996 J. Chem. Phys. 105 4964
[30]	Han K L, He G Z and Lou N Q 1996 J. Chem. Phys. 105 8699
[31]	Miranda M P and Clary D C 1997 J. Chem. Phys. 106 4509
[32]	Aoiz F J, Banares L and Herrero V J 1998 J Chem. Soc.,Faraday Trans. 94 2483
[33]	Miranda M P, Aoiz F J, Bannares L and Sáez Rábanos V 1999 J. Chem. Phys. 111 5368
[34]	Wang M L, Han K L and He G Z 1998 J. Chem. Phys. 109 5446
[35]	Chen M D, Wang M L, Han K L and Ding S L 1999 Chem. Phys. Lett. 301 303
[36]	Brouard M, Gatenby S D, Joseph D M and Vallance C 2000 J. Chem. Phys. 113 3162
[37]	Chen M D, Han K L and Lou N Q 2002 Chem. Phys. Lett. 357 483
[38]	Chen M D, Han K L and Lou N Q 2002 Chem. Phys. 283 463
[39]	Chen M D, Han K L and Lou N Q 2003 J. Chem. Phys. 118 4463
[40]	Ma J J, Chen M D, Cong S L and Han K L 2006 Chem. Phys. 327 529
[41]	Ma J J, Zhang Z H and Cong S L 2006 Acta Phys. Chim. Sin. 22 972
[42]	Yu Y J, Xu Q and Xu X W 2011 Chin. Phys. B 20 123402
[43]	Chen X Q, Wang M S, Yang C L and Wu J C 2012 Chin. Phys. B 21 023402
[44]	Xu W W, Liu X G, Luan S X, Sun S S and Zhang Q G 2009 Chin. Phys. B 18 339
[45]	Zhang W Q, Cong S L, Zhang C H, Xu X S and Chen M D 2009 J. Phys. Chem. A 113 4192
[46]	Liu S L and Shi Y 2011 Chem. Phys. Lett. 501 197
[47]	Xu Z H, Zong F J, Han B R, Dong S H, Liu J Q and Ji F 2012 Chin. Phys. B 21 093103
[48]	Cheng J, Yue X F and Feng H R 2012 Chin. Phys. Lett. 29 043101
[49]	Li R J, Han K L, Li F E, Lu R C, He G Z and Lou N Q 1994 Chem. Phys. Lett. 220 281
[50]	Han K L, He G Z and Lou N Q 1989 Chin. J. Chem. Phys. 2 323
[51]	Blais N C and Truhlar D G 1977 J. Chem. Phys. 67 1540

The effect of the rotational excitation of NO on the stereodynamics for the reaction C(³P) + NO (X²Π)→CN (X²∑⁺) +O (³P)

The effect of the rotational excitation of NO on the stereodynamics for the reaction C(³P) + NO (X²Π)→CN (X²∑⁺) +O (³P)

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