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科学通报  2011 

用准经典轨线方法研究O(1D)+DBr→OD+Br反应的极化分布

DOI: 10.1360/972011-111, PP. 1509-1514

Keywords: O(1D)+DBr,极化分布,准经典轨线方法,矢量相关,极化微分反应截面

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Abstract:

运用准经典轨线法结合Peterson从头计算势能面,在碰撞能为0.22eV时对O(1D)+DBr(v=0,j=0)→OD+Br反应进行了细致的立体动力学性质研究.极化微分反应截面(PDDCSs)给出了反应产物的散射方向.反映k与j′两矢量相关的函数P(θr)的分布表明产物分子的转动角动量j′在垂直于反应物相对速度矢量k的方向上有强烈的取向分布;反映k,k′与j′三矢量相关的函数P(?r)的分布表明产物转动角动量j′不仅有沿着y轴的取向效应,还有沿着y轴负方向的定向效应;描述产物转动角动量j′的空间分布函数P(θr,?r)说明反应垂直于散射平面极化.质量因子的不同,使得O(1D)+DBr反应的极化与O(1D)+HBr反应的极化有明显的差异,说明同位素效应比较明显.

References

[1]  2 Yang H, Han K L, Nanbu S, et al. Quantum dynamical study of the O(1D)+HCl reaction employing three electronic state potential energysurfaces. J Chem Phys, 2008, 128: 014308-014313??
[2]  5 Li Y M. Vector correlations of the reaction O(1D)+H2 on the DK potential energy surface. Mol Phys, 2009, 107: 1331-1337??
[3]  8 Zhu S M, Chu Y N, Wang Z Y, et al. The theoretical studies on reaction of O with HOBr. Chin J Chem Phys, 2000, 13: 171-175
[4]  9 Tang B Y, Tang Q K, Chen M D, et al. Quantum scattering calculation of the O(1D)+HBr reaction. J Chem Phys, 2004, 120: 8537-8542??
[5]  11 Peterson K A. An accurate global ab initio potential energy surface for the X1A′ electronic state of HOBr. J Chem Phys, 2000, 113:4598-4612??
[6]  13 李益民, 王振亚, 李海洋. 极地平流层云上的非均相化学反应. 化学通报, 2003, 66: 358-362
[7]  16 Case D A, McClelland G M, Herschbach D R. Angular momentum polarization in molecular collisions: Classical and quantum theory formeasurements using resonance fluorescence. Mol Phys, 1978, 35: 541-573??
[8]  18 Xu W W, Liu X G, Zhang Q G. Theoretical study of the stereodynamics of the He+H2+→HeH++H reaction. Mol Phys, 2008, 106:1787-792??
[9]  20 Chen M D, Han K L, Lou N Q. Vector correlation in the H+D2 reaction and its isotopic variants: Isotope effect on stereodynamics. ChemPhys Lett, 2002, 357: 483-490
[10]  23 Han K L, He G Z, Lou N Q. Effect of location of energy barrier on the product alignment of reaction A+BC. J Chem Phys, 1996, 105:8699-8705??
[11]  24 Duan L H, Zhang W Q, Xu X S, et al. Theoretical studies of the stereodynamics for the reaction H+LiH+(v=0, j=0)→Li++H2. Mol Phys,2009, 107: 2579-2585
[12]  28 Li R J, Han K L, Li F E, et al. Rotational alignment of product molecules from the reactions Sr+CH3Br, C2H5Br, n-C3H7Br, i-C3H7Br bymeans of PLIF. Chem Phys Lett, 1994, 220: 281-285
[13]  1 Bargueno P, Jambrina P G, Alvarino J M, et al. The dynamics of the O+HCl→OH+Cl reaction at 0.26 eV collision energy: A comparisonbetween theory and experiment. J Phys Chem A, 2009, 113: 14237-14250
[14]  3 许雪松, 张文芹, 段丽华, 等. O+HCl→OH+Cl 反应的立体动力学的准经典轨线研究. 高等学校化学学报, 2010, 31: 1034-1038
[15]  4 Godecke N, Maul C, Chichinin A I, et al. Complete characterization of the constrained geometry bimolecular reaction O(1D)+N2O→NO+NO by three-dimensional velocity map imaging. J Chem Phys, 2009, 131: 054307-054318??
[16]  6 Wei Q, Wu V W K. Quasiclassical trajectory calculations of the isotopic effect on cross-sections of reactions O(1D)+HCl (DCl, TCl). MolPhys, 2009, 107: 1453-1456
[17]  7 Yung Y L, Pinto J P, Watson R T, et al. Atmospheric bromine and ozone perturbations in the lower stratosphere. J Atmos Sci, 1980, 37:339-353??
[18]  10 Gogtas F. Time-dependent quantum study of the kinetics of the O(1D)+HBr reaction. Chem Phys, 2006, 328: 421-427??
[19]  12 Brown A, Balint-Kurti G G, Fusti-Molnar L, et al. Photodissociation of DOBr-time-dependent wavepacket calculations. Phys Chem ChemPhys, 2001, 3: 3973-3980
[20]  14 Koga Y, Takeo H, Kondo S, et al. The rotational spectra, molecular structure, dipole moment, and hyperfine constants of HOBr and DOBr.J Mol Spectrosc, 1989, 138: 467-481??
[21]  15 Morse K P, Herzberg G. Constants of diatomic molecules, in NIST chemistry webbook. In: Mallard W G, Linstrom P J, eds. NIST StandardReference Database Number 69. Gaithersburg, MD: National Institute of Technology, 2000. 20899
[22]  17 陈茂笃. 几个典型反应的立体动力学理论研究. 博士学位论文. 大连: 中国科学院大连化学物理研究所, 2002
[23]  19 Aoiz F J, Herrero V J, Saze-Rabanos V. Quasiclassical state to state reaction cross sections for D+H2(v=0, j=0)→HD(v′, j′)+H. Formationand characteristics of short-lived collision complexes. J Chem Phys, 1992, 97: 7423-7437
[24]  21 Wang M L, Han K L, He G Z. Product rotational polarization in the photoinitiated bimolecular reaction A+BC→AB+C on attractive,mixed and repulsive surfaces. J Chem Phys, 1998, 109: 5446-5455??
[25]  22 Wang M L, Han K L, He G Z. Product rotational polarization in photo-initiated bimolecular reactions A+BC: Dependence on the characterof the potential energy surface for different mass combinations. J Phys Chem A, 1998, 102: 10204-10210??
[26]  25 Zhang C H, Zhang W Q, Chen M D. Theoretical studies of stereodynamics of the H++H2 (ν=0-3, j=0)→H2+H+ reaction. J Theor ComputChem, 2009, 8: 403-415
[27]  26 Zhang W Q, Cong S L, Zhang C H, et al. Theoretical study of dynamics for the abstraction reaction H′+HBr (v=0, j=0)→H′H+Br. J PhysChem A, 2009, 113: 4192-4197
[28]  27 Hernandez M L, Alvarino J M, Lagana A, et al. Ab initio calculation and quasi-clasiical dynamics study of the two lowest potential energysurfaces of the O(1D)+HBr system. Int J Quant Chem, 2002, 86: 79-89??

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