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quasiclassical trajectory theoretical study on the chemical stereodynamics of the O(~1D)+H_2→OH+H reaction and its isotopic variants (HD, D_2)

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Chinese Physics B 2013年第8期22卷 399-403页

作者：姚翠霞赵广久 State Key Laboratory of Molecular Reaction Dynamics and Center for Theoretical and Computational Chemistry Dalian Institute of Chemical Physics Chinese Academy of Sciences

The quasiclassical trajectory （QCT） method is used to study stereodynamic information about the reaction O （1D）＋H2 --4OH＋H on the DK （Dobbyn and Knowles）（llA;） ab initio potential energy surface （PES）. A wide scale of collision energy （Ec） from 0.05 eV to 0.5 eV is considered in the dynamic calculations. To reveal the rovibrational excitation effect, calculations at a collision energy of 0.52 eV are carried out for the v = 0 - 5, j = 0 and v = 0, j -- 0 - 15 initial states. The two popularly used polarization-dependent differential cross sections （PDDCSs）, dtY0o/doh （0, 0） and dtra0/dtot（2, 0）, and two angular distributions, P（φr） and P（φr） are calculated to obtain an insight into the alignment and the orientation of the product molecules. From the calculations, we can obtain that the alignment of the OH product is weaker at high collision energy and becomes stronger with the increase of initial vibrational level, and it is almost insensitive to the initially rotational excitation. Influences of the mass values of isotopes （HD, D2） on the stereodynamics are also shown and discussed. Comparisons between available theoretical results and experimental results are made and discussed.

关键词： chemical stereodynamics quasiclassical trajectory vibrational and rotational excitation productalignment and orientation

quasiclassical trajectory study of the reaction NH(X^3∑^-)+H→N(~4S)+H_2

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Chinese Journal of Chemistry 1998年第4期16卷 336-345页

作者：徐立进王学斌严继民孔繁敖 State Key Laboratory of Molecular Reaction Dynamics Institute of ChemistryChinese Academy of SciencesBeijing 100080China

The dynamics of the NH + H→N+H2 reaction has been investigated by means of the 3D quasiclassical trajectory approach by using the LEPS potential energy *** calculated rate coefficient is in good agreement with the experimental *** reaction was found to occur via a direct *** product H2 has a cold excitation of rotational state,but has a reverse distribution of the vibrational state with a peak at v=*** on the potential energy surface and the trajectory analysis,the reaction mechanism has been explained successfully.

关键词： NH + H reaction quasiclassical trajectory potential energy surface direct channel

Stereodynamics study of the H'(~2S)+NH(X^3Σ^-)→N(~4S)+H_2 reaction

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Chinese Physics B 2014年第2期23卷 220-225页

作者：魏强 Department of Applied Physics Chongqing University of Technology

The stereodynamics and reaction mechanism of the H′（^2S）＋ NH （X^3∑^-） → N（^4S）＋ H2 reaction are thoroughly studied at collision energies in the 0.1 eV-1.0 eV range using the quasiclassical trajectory （QCT） on the ground 4A″ potential energy surface （PES）. The distributions of vector correlations between products and reagents P（φr）, P（φr） and P（φr,φr） are presented and discussed. The results indicate that product rotational angular momentum j′ is not only aligned, but also oriented along the direction perpendicular to the scattering plane; further, the product H2 presents different rotational polarization behaviors for different collision energies. Furthermore, four polarization-dependent differential cross sections （PDDCSs） of the product He are also calculated at different collision energies. The reaction mechanism is analyzed based on the stereodynamics properties. It is found that the abstraction mechanism is appropriate for the title reaction.

关键词： quasiclassical trajectory H′ + NH reaction stereodynamics mechanism

The effect of the rotational excitation of NO on the stereodynamics for the reaction C(~3P)+NO(X^2Π)→CN(X^2Σ^+)+O(~3P)

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Chinese Physics B 2013年第6期22卷 338-343页

作者：马建军邹勇刘厚通 Department of Applied Physics Anhui University of Technology

The stereodynamic properties of the reaction C （^3P）＋ NO （X2^П） →CN （X^2∑^＋）＋ O （^3P） in different rotational states of reactant NO are studied theoretically by using the quasiclassical trajectory method on ^2A″ and ^2A′ 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 the 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

Vector Correlations and Product Rotational Alignments of Reactions Ca+RBr→CaBr+R(R=CH_(3),C_(2) H_(5) and n-C_(3) H_(7))

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Chinese Journal of Chemical Physics 2006年第2期19卷 117-122页

作者：马建军丛书林张志红王艳秋大连理工大学物理系大连116024

The quasiclassical trajectory method is used to study the vector correlations of the reactions Ca＋RBr （R=CH3, C2H5 and n-C3H7Br） and the rotational alignment of product CaBr. The product rotational alignment parameters at different collision energies and the vector correlations between the reagent and product are numerically calculated. The vector correlations are described by using the angle distribution functions P（θr）, P（φr）, P（θr, φr） and the polarization-dependent differential cross sections （PDDCSs）. The peak values of P（θr） of the product CaBr from Ca＋CH3Br are larger than those from Ca＋C2H5Br and Ca＋n-C3H7Br. The peak of P（θr） at φr= 3π/2 is apparently stronger than that at φr= x/2 for the three reactions Ca＋RBr. The calculation results show that the rotational angular momentum of the product CaBr is not only aligned, but also oriented along the direction which is perpendicular to the scattering *** product CaBr molecules are strongly scattered forward. The orientation and alignment of the product angular momentum will affect the scattering direction of the product molecules to varying degrees.

关键词： quasiclassical trajectory Vector correlation Orientation and alignment

Effects of Vibrational and Rotational Excitations on Dissociative Chemisorption Dynamics of N_(2) on Fe(111)

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Chinese Journal of Chemical Physics 2022年第3期35卷 443-450,I0001,I0002页

作者： Huixia Shi Tianhui Liu YanlinFu Hao Wu Bina Fu Dong HZhang Zhang Dayu School of Chemistry Dalian University of TechnologyDalian 116024China State Key Laboratory of Molecular Reaction Dynamics and Center for Theoretical and Computational Chemistry Dalian Institute of Chemical PhysicsChinese Academy of SciencesDalian 116023China

The dissociative chemisorption of N_(2) is the rate-limiting step for ammonia synthesis in ***,we investigated the role of initially vibrational excitation and ro-tational excitation of N_(2) for its reactivity on the Fe(111)surface,based on a recently developed six-dimensional potential energy ***-dimensional quantum dynamics study was carried out to investi-gate the effect of vibrational excitation for incidence energy below 1.6 eV,due to sig-nificant quantum effects for this *** effects of vibrational and rotational excitations at high incidence energies were revealed by quasiclassical trajectory *** found that raising the translational energy can enhance the dissociation probability to some extent,however,the vibrational excitation or rotational excitation can promote disso-ciation more efficiently than the same amount of translational *** study provides valuable insight into the mode-specific dynamics of this heavy diatom-surface reaction.

关键词： Quantum dynamics quasiclassical trajectory Dissociative chemisorption Vi-brational excitation Rotational excitation