Quasi-classical trajectory study of the isotope effect on the stereodynamics in the reaction H(~2S) + CH(X^2Π;u= 0,j= 1) → C(~1D) + H_2(X^1Σ_g^+) 被引量：1

Quasi-classical trajectory study of the isotope effect on the stereodynamics in the reaction H(~2S) + CH(X^2Π;u= 0,j= 1) → C(~1D) + H_2(X^1Σ_g^+)

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摘要 The isotope effect on the stereodynamic properties in the title reaction is investigated by a quasi-classical trajectory （QCT） method on the 11At potential energy surface at a collision energy of 23.06 kcal/mol. The angular distributions P（φr ）, P（θr）, P（θr, φr）, and the polarization-dependent generalized differential cross sections are calculated, which demonstrate the observable influences on the rotational polarization of the product by the isotopic substitution of H with D. The isotope effect on the stereodynamic properties in the title reaction is investigated by a quasi-classical trajectory （QCT） method on the 11At potential energy surface at a collision energy of 23.06 kcal/mol. The angular distributions P（φr ）, P（θr）, P（θr, φr）, and the polarization-dependent generalized differential cross sections are calculated, which demonstrate the observable influences on the rotational polarization of the product by the isotopic substitution of H with D.

作者王允辉肖传云邓开明陆瑞锋

机构地区 Department of Applied Physics

出处《Chinese Physics B》 SCIE EI CAS CSCD 2014年第4期240-245,共6页 中国物理B（英文版）

基金 Project supported by the National Natural Science Foundation of China(Grant No.11004107) the Scientific Research Innovation Projects of Jiangsu Province for University Graduate Students,China(Grant No.CXZZ13 0201)

关键词 quasi-classical trajectory STEREODYNAMICS isotope effects product polarization quasi-classical trajectory, stereodynamics, isotope effects, product polarization

分类号 O562.6 [理学—原子与分子物理]

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1Bergeat A,Cartechini L,Balucani N,Capozza G,Philips L F,Casavecchia P,Volpi G G,Bonnet L and Rayez J C 2000 Chem.Phys.Lett.327 197.
2Balucani N,Capozza G,Cartechini L,Bergeat A,Bobbenkamp R,Casavecchia P,Aoiz F J,Ba?ares L,Honvault P,Bussery-Honvault B and Launay J M 2004 Phys.Chem.Chem.Phys.6 4957.
3Balucani N,Capozza G,Segoloni E,Bobbenkamp R,Casaveechia P,Gonzalez-Lezana T,Rackham E J,Ba?ares L and Aoiz J F 2005 J.Chem.Phys.122 234309.
4Jursich G M and Wiesenfeld J R 1985 J.Chem.Phys.83 910.
5Scott D C,De Juan J,Robie D C,Schwartz-Lavi D and Reisler H 1992 J.Phys.Chem.96 2509.
6Mikulecky K and Gericke K H 1993 J.Chem.Phys.98 1244.
7Husain D and Norris P E 1979 Faraday Discuss.Chem.Soc.67 273.
8Fisher W H,Carrington T,Sadowski C M and Dugan C H 1985 Chem.Phys.97 433.
9Sato K,Ishida N,Kurakata T,Iwasaki A and Tsuneyuki S 1998 Chem.Phys.237 195.
10Ba?ares L,Aoiz F J,Honvault P,Bussery-Honvault B and Launay J M 2003 J.Chem.Phys.118 565.

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2WEINSTEIN J D, DE CARVALHO R, GUILLET T, et al. Magnetic trapping of calcium monhydride molecules at millikelvin temperatures[ J]. Nature, 1998,395 (10) :148 - 150.
3BETHLEM H L, BERDEN G, MEIJER G. Deceleratingneutral dipolar molecules [ J ]. Physical Review Letters, 1999,83 (8) : 1558 - 1561.
4FIORETI'I A, COMPARAT D, CRUBELLIER A. Forma- tion of cold Cs2 molecules through photo association [ J ]. Physical Review Letters, 1998,80 (20) :4402 - 4405.
5DONLEY E A, CLAUSSEN N R,THOMPSON S T. Atom- molecule coherence in a Bose-Einstein condensate [ J ]. Nature ,2002,417 (6888) :529 - 533.
6JOCHIM S, BARTENSEIN M, ALTMEYER A. Bose-Ein- stein condensation of molecules [ J ]. Science, 2003,302 (19) :2101 -2103.
7GREINER M,REGAL C A,JIN D S. Emergence of a mo- lecular Bose-Einstein condensate from a Fermi gas [ J ]. Nature ,2003,426 (26) :537 - 540.
8HEFTER U, JONES P L, MATFHEUS A, et al. Resolution of supernumerary rotational rainbows in Na2Ne Scattering [ J]. Physical Review Letters, 1981,46(14) :915 - 918.
9BERGMANN K, ENGELHARDT R, HEI:I'ER U, et al. State-resolved differential cross sections for rotational transitions in Na2 + Ne (He) collisions [ J ]. Physical Re- view Letters, 1978,40 (22) : 1446 - 1450.
10FRISCH M J, TRUCKS G W, SCHLEGEL H B, et al. Gaussian 09, Revision D. O1 [ EB/OL]. (2015 - 03 - 18 ) [ 2015 - 03 - 29 ]. http ://www. gaussian, corn/citation_ gO9. htm.

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7张大凯.一种高精度的广义差分外推算法[J].贵州大学学报（自然科学版）,1989,6(1):31-42.
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Quasi-classical trajectory study of the isotope effect on the stereodynamics in the reaction H(~2S) + CH(X^2Π;u= 0,j= 1) → C(~1D) + H_2(X^1Σ_g^+) 被引量：1

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