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Influence of Isotope Effects on product polarizations of N(~2D)+D_2, N(~2D)+H_2 and N(~2D)+HD Reactive Systems

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Chemical Research in Chinese Universities 2012年第5期28卷 897-902页

作者： NIE Shan-shan CHU Tian-shu State Key Laboratory of Molecular Reaction Dynamics Dalian Institute of Chemical PhysicsChinese Academy of SciencesDalian 116023P.R.China Institute for Computational Sciences and Engineering Laboratory of New Fiber Materials and Modern Textilethe Growing Base for State Key LaboratoryQingdao UniversityQingdao 266071P.R.China

To figure out the influence of isotope effect on product polarizations of the N（2D）＋D2 reactive system and its isotope variants, quasi-classical trajectory（QCT） calculation was performed on Ho＇s potential energy surface（PES） of 2A″ state. product polarizations such as product distributions of P（θr）, P（φr） and P（θr,φr）, as well as the generalized polarization-dependent differential cross sections（PDDCSs） were discussed and compared in detail among the four product channels of the title reactions. Both the intermolecular and intramolecular isotope effects were proved to be influential on product polarizations.

关键词： Isotope effect product polarization Quasi-classical trajectory calculation Potential energy surface

Theoretical study of stereodynamics for the D'+ DS(v=0,j=0) → D'D + S abstraction reaction

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Chinese Physics B 2013年第5期22卷 279-284页

作者：郭雅慧张凤昀马红章 College of Science China University of Petroleum

Quasiclassical trajectory （QCT） calculations have been performed for the abstraction reaction, Dt＋ DS（v = 0, j = 0） → D＇D ＋ S on a new LZHH potential energy surface （PES） of the adiabatic 3A＇＇ electronic state [Lü et al. 2012 J. Chem. Phys. 136 094308]. The collision energy effect on the integral cross section and product polarization are studied over a wide collision energy range from 0.1 to 2.0 eV. The cross sections calculated by the QCT procedure are in good accordance with previous quantum wave packet results. The three angular distribution functions, P（θr）, P（φr）, and P（θr,φr）, together with the four commonly used polarization-dependent differential cross sections （（2 π/σ）（ d σ00 / d ω1）, （2π/σ）（d σ20 / d ω1）, （2π/σ）（dσ22＋/dω1）, （2π/σ）（dσ21-/dω1）） are obtained to gain insight into the chemical stereodynamics of the title reaction. Influences of the collision energy on the product polarization are exhibited and discussed.

关键词： quasi-classical trajectory integral cross section stereodynamics product polarization

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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Chinese Physics B 2014年第4期23卷 240-245页

作者：王允辉肖传云邓开明陆瑞锋 Department of Applied Physics Nanjing University of Science and Technology

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.

关键词： quasi-classical trajectory stereodynamics isotope effects product polarization

Quasi-classical trajectory approach to the O(~1D)+HBr→OH+Br reaction stereo-dynamics on X^1A'potential energy surface

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Chinese Physics B 2011年第12期20卷 210-216页

作者：李红郑斌尹吉庆孟庆田 College of Physics and Electronics Shandong Normal University

The vector properties of reaction O（1D）＋HBr→OH＋Br on the potential energy surface （PES） of X1A＇ ground singlet state are studied by using the quasi-classical trajectory （QCT） theory. The polarization-dependent differential cross sections （PDDCSs）, the average rotational alignment factor （P 2 （j＇- k）〉, as well as the distributions reflecting vector correlations are also computed. The analysis of the results shows that the alignment and the orientation distribution of the rotation angular momentum vector of product molecule OH is influenced by both the effect of heavy-light heavy （HLH） type mass combination and the deep well of PES.

关键词： product polarization O+HBr reaction quasi-classical trajectory vector correlation

Stereodynamics study of the exchange reaction O(~3P)+CH_4 →H+OCH_3

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Chinese Physics B 2013年第6期22卷 603-607页

作者：程大海袁久闯杨天罡陈茂笃 School of Physics and Optoelectronic Technology College of Advanced Science and TechnologyDalian University of Technology

A new London-Eyring-Polanyi-Sato potential energy surface is employed in this work to study the stereo properties of the O （^3p）＋ CH4 → H ＋ OCH3 reaction in its rovibrationally ground state using the quasiclassical trajectory method （QCT）. Our calculations are performed at a range of collision energies, Ec = 1.5 eV^-3.5 eV, and the excitation function obtained by the QCT method accords well with the experimental data. The product rotational polarization is calculated, and the product shows a strong rotational polarization in the centre-of-mass coordinate system. The orientation of the product rotational angular momenta is sensitive to the increase in collision energy, and the alignment of the product rotational angular momenta shows some of the properties of the heavy heavy-light mass combination reactions. In the isotopic substituted reaction study, when the H atoms in methane are replaced by D atoms, the rotational polarization is obviously reduced. The polarization-dependent differential cross section is also studied by this QCT calculation to provide detailed information about the rotational alignment and orientation of the product.

关键词： quasiclassical trajectory method potential energy surface product polarization isotope effect

Stereodynamics in reaction O(~1D) + CH_4 →OH + CH_3

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Chinese Physics B 2014年第1期23卷 489-493页

作者：沙广燕袁久闯孟长功陈茂笃 School of Chemistry Experimental Center of Chemistry Dalian University of Technology School of Physics and Optoelectronic Technology and College of Advanced Science and Technology Dalian University of Technology

A theoretical study of the stereodynamics for reaction O(1D) + CH4→OH + CH3 has been carried out using the quasiclassical trajectory method(QCT) on a potential energy surface structured by Gonzalez et al. The integral cross sections(ICSs), differential cross sections(DCSs) and product rotational angular momentum polarization have been calculated. With the collision energy increasing, the ICS decreases. There is no threshold energy, because no barrier is found on the minimum energy path. The DCS results show that the backward and forward scatterings exist at the same time. With the collision energy increasing, the dominant rotation of the product changes from the right-handed direction to the left-handed direction in planes parallel to the scattering plane. In the isotopic effect study, the decrease of the mass factor weakens the polarization degree of the rotational angular momentum vectors of the products.

关键词： quasiclassical trajectory method product polarization isotope effect

Theoretical study of stereodynamics for the N+H_2/D_2/T_2 reactions

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Chinese Physics B 2014年第12期23卷 138-142页

作者：李永庆赵金峰张永嘉迟晓琳丁勇马凤才 Department of Physics Liaoning University State Key Laboratory of Molecular Reaction Dynamics Dalian Institute of Chemical Physics Chinese Academy of Sciences

The effects of isotopic variants on stereodynamic properties for the title reactions have been investigated using a quasi-classical trajectory method based on the first excited state NH2（I^2A＇） potential energy surface [Li Y Q and Varandas A J C 2010 J. Phys. Chem. A 114 9644]. The forward–backward symmetry scattering of the differential cross section can be observed, which demonstrates that all these reactions follow the insertion mechanism. Three angle distribution functions P（θr）, P（φr）, and P（θr, φr） with different collision energies and target molecules H2/D2/T2 are calculated. It is shown that the product rotational angular momentum is not only aligned, but also oriented along the direction perpendicular to the scattering plane. The title reaction is mainly governed by the ＂in-plane＂ mechanism through the calculated distribution function P（θr, φr）. The observable influences on the rotational polarization of the product by the isotopic substitution of H/D/T can be demonstrated.

关键词： quasi-classical trajectory method stereodynamics potential energy surface product polarization