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Effects of the vibrational and rotational excitation of reagent on the stereodynamics of the reaction S (3P) ＋ H2→ SH ＋ H

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Chinese Physics B 2014年第6期23卷 580-586页

作者：单广玲王美山杨传路李艳青 School of Physics and Optoelectronic Engineering Ludong University

Quasiclassical trajectory （QCT） calculations are first carried out to study the stereodynamics of the S （3p）＋ H2 → SH ＋ H reaction based on the ab initio 13Atr potential energy surface （PES）（Lii etal. 2012 J. Chem. Phys. 136 094308）. The QCT-calculated reaction probabilities and cross sections for the S ＋ H2 （v = 0, j = 0） reaction are in good agreement with the previous quantum mechanics （QM） results. The vector properties including the alignment, orientation, and polarization- dependent differential cross sections （PDDCSs） of the product SH are presented at a collision energy of 1.8 eV. The effects of the vibrational and rotational excitations of reagent on the stereodynamics are also investigated and discussed in the present work. The calculated QCT results indicate that the vibrational and rotational excitations of reagent play an important role in determining the stereodynamic properties of the title reaction.

关键词： stereodynamics QCT method vector correlation vibrational and rotational excitation

Influence of rotational excitation and collision energy on the stereo dynamics of the reaction:N(~4S)+H_2 (v=0,j=0,2,5,10)→NH(X^3Σ^-)+H

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Chinese Physics B 2011年第12期20卷 217-226页

作者：于永江徐强徐秀玮 School of Physics Ludong University

The N＋H2 reaction has attracted a great deal of attention from both the experimental and the theoretical community, and most of the attention has been paid to the first excited state N （2 D） atoms in collisions with hydrogen molecules and the scalar properties of the reaction. In this paper, we study the stereo dynamical properties and calculate the reaction cross sections of the N（4S）＋ H2 （v=0, j=0, 2, 5, 10） → NH（X3∑-）＋ H using the quasi-classical trajectory （QCT） method on an accurate NH2 potential energy surface （PES） reported by Poveda and Varandas [Poveda L A and Varandas A J C 2005 Phys. Chem. Chem. Phys. 7 28671, in a collision energy range of 25 ***-1 -140 ***-1. Results indicate that the reactant rotational excitation and initial collision energy both have a considerable influence on the distributions of the k-j＇ correlation, the k-k＇-j＇ correlation and k-k＇ correlation. The differential cross section is found to be sensitive to collision energy.

关键词： quasi-classical trajectory method vector correlation differential cross section

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

Effects of a reagent’s rotational and vibrational excitations on reaction O(~3P) + H_2 (ν=0,3,j = 0,3,5,7,9,12,15) → OH+H

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Chinese Physics B 2012年第9期21卷 187-195页

作者：许增慧宗福建韩博然董少华刘建强计峰 School of Physics Shandong University

To investigate the effect of a reagent＇s rotational and vibrational excitations on the stereo-dynamics of the reaction product, the title reaction is theoretically simulated using the quasi-classical trajectory （QCT） method on the 3A~ and 3Aq potentiM energy surfaces （PESs）. The reaction cross section is considered as the only scalar property in this work at four different collision energies. Furthermore the vector properties including two polarization-dependent differential cross sections （PDDCSs）, the angular distributions of product＇ rotational momentum are discussed at one fixed collision energy. Effects of reagents＇ rotational excitation on the reaction do exist regularly.

关键词： chemical stereo-dynamics quasi-classical trajectory calculation vector correlation ro- tational and vibrational excitations

Stereo-dynamics of the exchange reaction H_a+LiH_b→LiH_a+H_b and its isotopic variants

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Chinese Physics B 2012年第12期21卷 503-510页

作者：翟红生尹淑慧 State Key Laboratory of Molecular Reaction Dynamics Dalian Institute of Chemical PhysicsChinese Academy of Science Department of Physics Dalian Maritime University

The quasi-classical trajectory （QCT） method is used to calculate the stereo-dynamics of the exchange reaction Ha＋LiHb→LiHa＋Hb and its isotopic variants based on an accurate potential energy surface reported by Prudente et al. [Prudente F V, Marques J M C and Maniero A M 2009 Chem. Phys. Lett. 474 18]. The reactive probability of the title reaction is computed. The vector correlations and four polarization-dependent generalized differential cross sections （PDDCSs） at different collision energies are presented. The influences of the collision energy and the reagent rotation on the product polarization are studied in the present work. The results indicate that the product rotational angular momentum j′ is not only aligned, but also oriented along the direction perpendicular to the scattering plane. The product polarization distributions of the title reaction and its isotopic variants exhibit distinct differences which may arise from different mass combinations.

关键词： quasi-classical trajectory reaction stereo-dynamics vector correlation reactive proba-bility

Effects of collision energy and rotational quantum number on stereodynamics of the reactions:H(~2S)+NH(v=0,j=0,2,5,10)→N(~4S)+H_2

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Chinese Physics B 2016年第8期25卷 132-139页

作者：王伟于永江赵刚杨传路 School of Physics and Optoelectronic Engineering Ludong University

The stereodynamical properties of H（^2S）＋ NH（v = 0,j = 0,2,5,10）→N（^4S）＋ H2 reactions are studied in this paper by using the quasi-classical trajectory（QCT） method with different collision energies on the double many-body expansion（DMBE） potential energy surface（PES）（Poveda L A and Varandas A J C 2005 ***.7 2867）.In a range of collision energy from 2 to 20 kcal/mol,the vibrational rotational quantum numbers of the NH molecules are specifically investigated on v = 0 and j = 0,2,5,10 *** distributions of P（θr）,P（φr）,P（θr,φr）,（2π/σ）（dσ（00）/dωt）differential cross-section（DCSs） and integral cross-sections（ICSs） are *** ICSs,computed for collision energies from 2 kcal/mol to 20 kcal/mol,for the ground state are in good agreement with the cited *** results show that the reagent rotational quantum number and initial collision energy both have a significant effect on the distributions of the k-j＇,the k-k＇-j＇,and the k-k＇ *** addition,the DCS is found to be susceptible to collision energy,but it is not significantly affected by the rotational excitation of reagent.

关键词： quasi-classical trajectory method stereodynamics potential energy surface vector correlation

Influence of the reagent vibration on the stereodynamics of the reactions D^-+H_2 and H^-+D_2

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Chinese Physics B 2012年第2期21卷 266-271页

作者：陈肖琼王美山杨传路吴继成 School of Physics Key Laboratory of Atomic and Molecular Physics of Shandong ProvinceLudong UniversityYantai 264025China

Employing the quasi-classical trajectory method and the potential energy surface of Panda and Sathyamurhy [Panda A N and Sathyamurthy N 2004 J. Chem. Phys. 121 9343], the effect of the reagent vibration on vector correlation of the ion-molecule reactions D- ＋ H2 and H- ＋ D2 is studied at a collision energy of 35.7 kcal/mol. Four generalized polarization-dependent differential cross sections （2π/σ）（dσ00/dωt）, （2π/σ）（dσ20/dσ20）, （27π/σ）（dσ22＋/dwt）, and （2π/σ）（dπ/σ） are presented in the centre-of-mass reference frame, separately. At the same time, the effects on the product angular distributions P（θr）, P（~r） and P（Oφ） of the title reactions are also analysed. The calculated results show that the scattering tendencies of the product HD, the alignment and the orientation of j^1 sensitively depend on reagent molecule vibration.

关键词： quasi-classical trajectory generalized polarization dependent differential cross sections,stereodynamics vector correlation

Stereodynamics study of reactions N(~2D)+HD→NH+D and ND+H

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Chinese Physics B 2010年第4期19卷 225-230页

作者：岳现房程杰李宏张永强 Emilia L.Wu Department of Physics and Information Engineering Jining University Department of Chemical Engineering and Materials Science 421 Washington Avenue SEMinneapolisMinnesota 55455USA

The product polarizations of the title reactions are investigated by employing the quasi-classical trajectory(QCT) *** four generalized polarization-dependent differential cross-sections(PDDCSs)(2π/σ)(dσ 00 /dωt),(2π/σ)(dσ 20 /dωt),(2π/σ)(dσ 22+ /dωt),and(2π/σ)(dσ21-/dωt) are calculated in the centre-of-mass *** distribution of the angle between k and j ’,P(θr),the distribution of the dihedral angle denoting k-k’-j’ correlation,P(φr),as well as the angular distribution of product rotational vectors in the form of polar plots P(θr,φr) are *** isotope effect is also revealed and primarily attributed to the difference in mass factor between the two title reactions.

关键词： stereodynamics quasi-classical trajectory method vector correlation polarizationdependent differential cross-section isotope effect

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