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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

stereodynamics of the reactions: F+H_2/HD/HT→FH+H/D/T

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Chinese Physics B 2015年第5期24卷 313-317页

作者：迟晓琳赵金峰张永嘉马凤才李永庆 Department of Physics Liaoning University State Key Laboratory of Molecular Reaction Dynamics Dalian Institute of Chemical Physics Chinese Academy of Sciences

Among many kinds of ways to study the properties of atom and molecule collision, the quasi-classical trajectory （QCT） method is an effective one to investigate the molecular reaction dynamics. QCT calculations have been carried out to investigate the stereodynamics of the reactions F ＋ H2/HD/HT→FH ＋ H/D/T, which proceed on the lowest-lying electronic states of the FH2 system based on the potential energy surface （PES） of the 1^ 2A＇ FH2 ground state. Although the QCT method cannot describe all quantum effects in the process of the reaction, it has unique advantages when facing a three-atoms system or complicated polyatomic systems. Differential cross sections （DCSs） and three angle distribution functions P（Or）, P（Фr）, P（Or, Фr） on the PES at the collision of 2.74 kcal/mol have been investigated. The isotope effect becomes more obvious with the reagent molecule H2 turning into HD and HT. P（θr, （Фr）, as the joint probability density function of both polar angles θr and Фr, can reflect the properties of three-dimensional dynamic more intuitively.

关键词： quasi-calssical trajectory stereodynamics potential energy surface isotope effect

stereodynamics of the reactions Ne+H_2^+/Ne+D_2^+/Ne+T_2

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Chinese Physics B 2012年第4期21卷 193-198页

作者：肖静杨传路王美山 School of Physics Ludong UniversityYantai 264025China

The vector correlations between products and reagents for the reactions Ne＋H2＋, Ne＋D2＋, and Ne＋T2＋ are calculated by means of the quasi-classical trajectory method on a new potential energy surface constructed by Lfi et al, [J. Chem. Phys. 2010 132, 014303]. The polarization-dependent differential cross-sections （27π/σ）（dσ00/dωt）, （2π/σ）（dσ20/dwt）, （27π/σ）（dσ22＋/dwt）, and （2π/σ）（dσ21-/dwt）, and the distributions of P（θr）, P（φ）, and P（θr, Cr） are calculated. The isotopic effect, which is associated with the difference in mass factor among the three reactions, is revealed.

关键词： stereodynamics quasi-classical trajectory isotopic effect vector correlation

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

Effect of ro-vibrational excitation of NeH^+ on the stereodynamics for the reactions H+NeH^+(v=1-3,j=1,3,5) →H_2^++Ne

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Chinese Physics B 2013年第2期22卷 524-530页

作者：尹淑慧邹静涵郭明星李磊许雪松高宏车丽 Department of Physics Dalian Maritime University Environmental Science and Engineering College Dalian Maritime University

The stereodynamics of the abstraction reaction H^＋ NeH^＋（v = 1-3,j = 1,3,5） → H2^＋＋ Ne is studied theoretically with a quasi-classical trajectory method on a new ab initio potential energy surface [ S J,Zhang P Y,Han K L and He G Z 2012 ***.132 014303].The effects of vibrational and rotational excitation of reagent molecules on the polarization of the product are *** reaction cross sections,the distributions of P（θr）,P（φr）,and polarizationdependent differential cross sections（PDDCSs） are *** obtained cross sections indicate that the title reaction is a typical barrierless atom（ion）-ion（molecule） *** initial vibrational excitation and rotational excitation of reagent molecules have distinctly different influences on stereodynamics of the title reaction,and the possible reasons for the differences are presented.

关键词： stereodynamics quasi-classical trajectory polarization vibrational excitation rotational excitation

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

A theoretical study of the stereodynamics on the abstraction reactions H/D+HS/DS

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Chinese Physics B 2013年第6期22卷 608-614页

作者：徐国亮刘培刘彦磊刘玉芳袁伟张现周 College of Physics & Electronic Engineering Henan Normal University

The quasi-classical trajectory （QCT） method is employed to calculate the stereodynamics of the abstraction reactions H/D ＋ HS/DS based on an accurate potential energy surface [Lti S J, Zhang P Y, Han K L and He G Z 2012 J. Chem. Phys. 136 094308]. The reaction cross sections of the title reaction are computed, and the vector correlations for different collision energies and different initial vibrational states are presented. The influences of the collision energy and reagent vibration on the product polarization are studied, and the product polarizations of the title reactions are found to be distinctly different, which arises from the different mass factors, collision energies, and reagent vibrational states.

关键词： quasi-classical trajectory stereodynamics reaction cross section vector correlation

Theoretical study of stereodynamics for the O(~3P)+H2 → OH+H reaction

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Chinese Physics B 2011年第1期20卷 337-342页

作者：刘世莉石英 Institute of Atomic and Molecular Physics Jilin University

This paper employs the quasi-classical trajectory calculations to study the influence of collision energy on the title reaction on the potential energy surface of the ground 3 A triplet state developed by Rogers et al.(***.A 2000 104 2308).It calculates the product angular distribution of P (θ r),P (φ r) and P (θ r,φ r) which reflects vector *** distribution P (θ r) shows that product rotational angular momentum vectors j of the products are strongly aligned along the relative velocity direction *** distribution of P (φ r) implies a preference for left-handed product rotation in planes parallel to the scattering *** different polarisation-dependent cross-sections are also presented in the centre-of-mass *** indicate that OH is sensitively affected by collision energies of H 2.

关键词： quasi-classical trajectory polarisation-dependent generalised differential cross-sections stereodynamics

The reagent vibrational excitation effect on the stereodynamics of the reaction O(~1D)+HBr→OH+Br

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Chinese Physics B 2013年第8期22卷 394-398页

作者：张莹莹石英解廷献金明星胡湛 Institute of Atomic and Molecular Physics Jilin University Department of Physics Dalian Jiaotong University

Calculations on the dynamics of the reaction O（ 1 D）＋ HBr --＋ OH Br are performed on the ab initio potential energy surfaces （PESs） of the ground state given by Peterson [Peterson K A J. Chem. Phys. 113 4598 （2000）] using the quasi classical trajectory （QCT） method. The product distribution of the dihedral angle, P （φr）, and that of the angle between k and j, P （Or）, are presented in three dimensions. Moreover, we also investigate the reagent vibrational excitation effects on the two polarization-dependent generalized differential cross sections （PDDCS）, PDDCS00 and PDDCS20, in the center- of-mass frame. The results indicate that the vector properties are sensitive to the reagent vibrational quantum number.

关键词： stereodynamics quasi-classical trajectory polarization-dependent generalized differential crosssections