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...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.展开更多
We have carried out a quasi-classical trajectory calculation for the reaction ofNe ＋ H2＋ （v = 0, j = 1） → NeH＋ ＋ H on the ground state （12AI） using the LZHH potential energy surface constructed by L/i et al. ...We have carried out a quasi-classical trajectory calculation for the reaction ofNe ＋ H2＋ （v = 0, j = 1） → NeH＋ ＋ H on the ground state （12AI） using the LZHH potential energy surface constructed by L/i et al. [Lu S J, Zhang P Y, Han K L and He G Z 2010 J. Chem. Phys. 132 014303]. Differential cross sections at many collision energies indicate that the reaction is dominated by forward-scattering. In addition, the Nell＋ product shows rotationally hot and vibrationally cold distributions. Stereodynamical results indicate that the products are strongly polarized in the direction perpendicular to the scattering plane and that the products rotate mainly in planes parallel to the scattering plane.展开更多
In this paper, the stereodynamics of Li ＋ DF → Li F ＋ D reaction is investigated by the quasi-classical trajectory（QCT）method on the ^2A＇ potential energy surface（PES） at a relatively low collision energy of 8...In this paper, the stereodynamics of Li ＋ DF → Li F ＋ D reaction is investigated by the quasi-classical trajectory（QCT）method on the ^2A＇ potential energy surface（PES） at a relatively low collision energy of 8.76 kcal/mol. The scalar properties of the title reaction such as reaction probability and cross section are studied with vibrational quantum number of v = 1–6. The product angular distributions P（θr） and P（φr） are presented in the same vibrational level range. Moreover, two polarization-dependent generalized differential cross sections（PDDCSs）, i.e., the PDDCS00 and PDDCS22＋are calculated as well. These stereodynamical results demonstrate sensitive behaviors to the vibrational quantum numbers.展开更多
Quasi-classical trajectory(QCT)calculations are reported for the H+LiH(v=0-2,j=0)→Li+H2 reaction on a new ground electronic state global potential energy surface(PES)of the LiH2 system.Reaction probability and integr...Quasi-classical trajectory(QCT)calculations are reported for the H+LiH(v=0-2,j=0)→Li+H2 reaction on a new ground electronic state global potential energy surface(PES)of the LiH2 system.Reaction probability and integral cross sections(ICSs)are calculated for collision energies in the range of 0 eV-0.5 eV.Reasonable agreement is found in the comparison between present results and previous available theoretical results.We carried out statistical analyses with all the trajectories and found two main distinct reaction mechanisms in the collision process,in which the stripping mechanism(i.e.,without roaming process)is dominated over the collision energy range.The polarization dependent differential cross sections(PDDCSs)indicate that forward scattering dominates the reaction due to the dominated mechanism.Furthermore,the reactant vibration leads to a reduction of the reactivity because of the barrierless and attractive features of PES and mass combination of the system.展开更多
The stereodynamic properties of the F ＋ HO （v, j） reaction are explored by quasi-classical trajectory （QCT） calculations performed on the 1At and 3At potential energy surfaces （PESs）. Based on the polarization-...The stereodynamic properties of the F ＋ HO （v, j） reaction are explored by quasi-classical trajectory （QCT） calculations performed on the 1At and 3At potential energy surfaces （PESs）. Based on the polarization-dependent differential cross sections （PDDCSs） and the angular distributions of the product angular momentum with the reactant at different values of initial v or j, the results show that the product scattering and product polarization have strong links with initial vibrationalrotational numbers of v and j. The significant manifestation of the normal DCSs is that the forward scattering gradually becomes predominant with the initial vibrational excitation increasing, and the scattering angle of the HF product taking place on the 3At potential energy surface is found to be more sensitive to the initial value of v. The product orientation and alignment are strongly dependent on the initial rovibrational excitation effect. With enhancement in the initial rovibrational excitation effect, there is an overall decrease in the product orientation as well as in the product alignment either perpendicular to the reagent relative velocity vector k or along the direction of the y axis, for which the initial rotational excitation effect is much more noticeable than the vibrational excitation effect. Moreover, the initial rovibrational excitation effect on the product polarization is more pronounced for the 3At potential energy surface than for the 1At potential energy surface.展开更多
Dynamics of the Au + H2 reaction are studied using time-dependent wave packet(TDWP) and quasi-classical trajectory(QCT) methods based on a new potential energy surface [Int. J. Quantum Chem. 118 e25493(2018)]. The dyn...Dynamics of the Au + H2 reaction are studied using time-dependent wave packet(TDWP) and quasi-classical trajectory(QCT) methods based on a new potential energy surface [Int. J. Quantum Chem. 118 e25493(2018)]. The dynamic properties such as reaction probability, integral cross section, differential cross section and the distribution of product are studied at state-to-state level of theory. Furthermore, the present results are compared with the theoretical studies available.The results indicate that the complex-forming reaction mechanism is dominated in the reaction in the low collision energy region and the abstract reaction mechanism plays a dominant role at high collision energies. Different from previous theoretical calculations, the side-ways scattering signals are found in the present work and become more and more apparent with increasing collision energy.展开更多
Bai Meng-Meng, Ge Mei-Hua, Yang Huan, and Zheng Yu-Jun School of Physics, Shandong University, J/nan 250100, China The quasi-classical trajectory （QCT） method is used to study the H＋HS reaction on a newly built pot...Bai Meng-Meng, Ge Mei-Hua, Yang Huan, and Zheng Yu-Jun School of Physics, Shandong University, J/nan 250100, China The quasi-classical trajectory （QCT） method is used to study the H＋HS reaction on a newly built potential energy surface （PES） of the triplet state of H2S （3AH） in a collision energy range of 0-60 kcal/mol. Both scalar properties, such as the reaction probability and the integral cross section （ICS）, and the vector properties, such as the angular distribution between the relative velocity vector of the reactant and that of the product, etc., are investigated using the QCT method. It is found that the ICSs obtained by the QCT method and the quantum mechanical （QM） method accord well with each other. In addition, the distribution for the product vibrational states is cold, while that for the product rotational states is hot for both reaction channels in the whole energy range studied here.展开更多
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-depende...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.展开更多
Quasi-classical trajectory （QCT） studies on the stereodynamics of H ＋ BrO → O＋ HBr reaction have been performed on the X1A＇ state of ab initio potential energy surface by Peterson [Peterson K A 2000 J. Chem. Phy...Quasi-classical trajectory （QCT） studies on the stereodynamics of H ＋ BrO → O＋ HBr reaction have been performed on the X1A＇ state of ab initio potential energy surface by Peterson [Peterson K A 2000 J. Chem. Phys. 113 4598] in a collision energy range from 0 kcal/mol to 6 kcal/mol. Two of the polarization-dependent generalized differential cross sections （PDDCSs）, （2π/σ）（dσ 00/d ω） （PDDCSoo） and （2π/σ）（dσ20/doh） （PDDCS20） are considered. The rotational polarizations of these products show sensitive behaviors to the calculated collision energy range. Furthermore, in order to gain more knowledge about vector correlations, the product angular distribution, P（θr）, and the dihedral angle, P （Фr）, are calculated, and the results indicate that both the rotational alignment and orientation of the product are enhanced as collision energy increases.展开更多
Quasi-classical trajectory （QCT） calculations are employed to study the dynamic properties for H（D）＋OF reactions on the adiabatic potential energy surface （PES） of the 1^3A″ triplet state. Obvious differences ...Quasi-classical trajectory （QCT） calculations are employed to study the dynamic properties for H（D）＋OF reactions on the adiabatic potential energy surface （PES） of the 1^3A″ triplet state. Obvious differences between the reaction probabilities for J=0, integral cross sections for J≠0, branch ratios of the product and internuclear distances as well as product rotational alignments between the title reactions axe found. These differences are attributed mainly to the different reduced masses of the reactants and the different zero-point energies （ZPEs） of the transition state.展开更多
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 wit...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 kcal.mol-1 -140 kcal.mol-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.展开更多
A state-to-state dynamics analysis for the Li＋HF （v = 0, j = 0）→LiF （v’, j’）＋H collision reaction has been performed through quasiclassical trajectory （QCT） calculations. It is found that the differential c...A state-to-state dynamics analysis for the Li＋HF （v = 0, j = 0）→LiF （v’, j’）＋H collision reaction has been performed through quasiclassical trajectory （QCT） calculations. It is found that the differential cross section （DCS） of the LiF products from the title reaction is preferentially backward scattering for v’=0, yet forward scattering for v’=1 and 2. For v’=3, the DCS exhibits forward, backward, and sideways scatterings. The variation of the internuclear distances and angles along the propagation time reveals that more than 99.08% of reaction trajectories undergo the direct reaction mechanism. The values of the polarization parameters a1-{1} and a0{2} demonstrate that the product rotational angular moment j’ is not only aligned perpendicular to the reagent relative velocity vector k, but also oriented along the negative y axis. These product polarization results agree well with the recent quantum mechanical studies. The mechanism of these results was proposed and discussed in detail.展开更多
The product polarizations of the title reactions are investigated by employing the quasi-classical trajectory （QCT） method. The four generalized polarization-dependent differential cross-sections （PDDCSs） （2π/...The product polarizations of the title reactions are investigated by employing the quasi-classical trajectory （QCT） method. The four generalized polarization-dependent differential cross-sections （PDDCSs） （2π/σ）（dσ00/dωt）, （2π/σ）（dσ20/dωt）, （2π/σ）（dσ22＋/dωt）, and （2π/σ）（dσ21-/dωt） are calculated in the centre-of-mass frame. The distribution of the angle between κ and j＇, P（θr）, the distribution of the dihedral angle denoting κ-κ＇-j＇ correlation, P（Фr）, as well as the angular distribution of product rotational vectors in the form of polar plots P（θr, Фr） are calculated. The isotope effect is also revealed and primarily attributed to the difference in mass factor between the two title reactions.展开更多
A quasi-classical trajectory（QCT） calculation is used to investigate the vector and scalar properties of the D ＋ Br O → DBr ＋ O reaction based on an ab initio potential energy surface（X1A state） with collision ...A quasi-classical trajectory（QCT） calculation is used to investigate the vector and scalar properties of the D ＋ Br O → DBr ＋ O reaction based on an ab initio potential energy surface（X1A state） with collision energy ranging from 0.1 kcal/mol to 6 kcal/mol. The reaction probability, the cross section, and the rate constant are studied. The probability and the cross section show decreasing behaviors as the collision energy increases. The distribution of the rate constant indicates that the reaction favorably occurs in a relatively low-temperature region（T 〈 100 K）. Meanwhile, three product angular distributions P（θr）, P（φr）, and P（θr, φr） are presented, which reflect the positive effect on the rotational angular momentum j＇ polarization of the DBr product molecule. In addition, two of the polarization-dependent generalized differential cross sections（PDDCSs）, PDDCS00 and PDDCS20, are computed as well. Our results demonstrate that both vector and scalar properties have strong energy dependence.展开更多
This paper investigates the stereodynamics of the reaction He＋HD^＋ by the quasi-classical trajectory （QCT） method using the most accurate AQUILANTI surface [Aquilanti et al 2000 Mol. Phys. 98 1835]. The distributi...This paper investigates the stereodynamics of the reaction He＋HD^＋ by the quasi-classical trajectory （QCT） method using the most accurate AQUILANTI surface [Aquilanti et al 2000 Mol. Phys. 98 1835]. The distribution P（Фτ） of dihedral angle and the distribution P（θτ） of angle between k and j＇ have been presented at three different collision energies. Four generalized polarization-dependent differential cross-sections （2π/σ）（dσ00/dωt）, （2π/σ）（dσ20/dωt）, （2π/σ）（dσ22/dωt）, （（2π/σ）（dσ21-/dωt） are also calculated. Some interesting results are obtained from the comparison of the stereodynamics of the title reaction at different collision energies.展开更多
基金Project supported by the National Natural Science Foundation of China(Grant No.11004107)the Scientific Research Innovation Projects of Jiangsu Province for University Graduate Students,China(Grant No.CXZZ13 0201)
文摘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.
基金Project supported by the National Natural Science Foundation of China (Grant No.21073110)the Independent Innovation Foundation of Shandong University of China (Grant No.10000059614011)
文摘We have carried out a quasi-classical trajectory calculation for the reaction ofNe ＋ H2＋ （v = 0, j = 1） → NeH＋ ＋ H on the ground state （12AI） using the LZHH potential energy surface constructed by L/i et al. [Lu S J, Zhang P Y, Han K L and He G Z 2010 J. Chem. Phys. 132 014303]. Differential cross sections at many collision energies indicate that the reaction is dominated by forward-scattering. In addition, the Nell＋ product shows rotationally hot and vibrationally cold distributions. Stereodynamical results indicate that the products are strongly polarized in the direction perpendicular to the scattering plane and that the products rotate mainly in planes parallel to the scattering plane.
基金Project supported by the Fund from the Jilin University,China(Grant No.419080106440)the Chinese National Fusion Project for the International Thermonuclear Experimental Reactor(ITER)(Grant No.2010GB104003)the National Natural Science Foundation of China(Grant No.10974069)
文摘In this paper, the stereodynamics of Li ＋ DF → Li F ＋ D reaction is investigated by the quasi-classical trajectory（QCT）method on the ^2A＇ potential energy surface（PES） at a relatively low collision energy of 8.76 kcal/mol. The scalar properties of the title reaction such as reaction probability and cross section are studied with vibrational quantum number of v = 1–6. The product angular distributions P（θr） and P（φr） are presented in the same vibrational level range. Moreover, two polarization-dependent generalized differential cross sections（PDDCSs）, i.e., the PDDCS00 and PDDCS22＋are calculated as well. These stereodynamical results demonstrate sensitive behaviors to the vibrational quantum numbers.
文摘Quasi-classical trajectory(QCT)calculations are reported for the H+LiH(v=0-2,j=0)→Li+H2 reaction on a new ground electronic state global potential energy surface(PES)of the LiH2 system.Reaction probability and integral cross sections(ICSs)are calculated for collision energies in the range of 0 eV-0.5 eV.Reasonable agreement is found in the comparison between present results and previous available theoretical results.We carried out statistical analyses with all the trajectories and found two main distinct reaction mechanisms in the collision process,in which the stripping mechanism(i.e.,without roaming process)is dominated over the collision energy range.The polarization dependent differential cross sections(PDDCSs)indicate that forward scattering dominates the reaction due to the dominated mechanism.Furthermore,the reactant vibration leads to a reduction of the reactivity because of the barrierless and attractive features of PES and mass combination of the system.
基金supported by the National Natural Science Foundation of China (Grant Nos. 10874096 and 20633070)the Natural Science Foundation of Qingdao University,China (Grant No. 063-06300510)
文摘The stereodynamic properties of the F ＋ HO （v, j） reaction are explored by quasi-classical trajectory （QCT） calculations performed on the 1At and 3At potential energy surfaces （PESs）. Based on the polarization-dependent differential cross sections （PDDCSs） and the angular distributions of the product angular momentum with the reactant at different values of initial v or j, the results show that the product scattering and product polarization have strong links with initial vibrationalrotational numbers of v and j. The significant manifestation of the normal DCSs is that the forward scattering gradually becomes predominant with the initial vibrational excitation increasing, and the scattering angle of the HF product taking place on the 3At potential energy surface is found to be more sensitive to the initial value of v. The product orientation and alignment are strongly dependent on the initial rovibrational excitation effect. With enhancement in the initial rovibrational excitation effect, there is an overall decrease in the product orientation as well as in the product alignment either perpendicular to the reagent relative velocity vector k or along the direction of the y axis, for which the initial rotational excitation effect is much more noticeable than the vibrational excitation effect. Moreover, the initial rovibrational excitation effect on the product polarization is more pronounced for the 3At potential energy surface than for the 1At potential energy surface.
文摘Dynamics of the Au + H2 reaction are studied using time-dependent wave packet(TDWP) and quasi-classical trajectory(QCT) methods based on a new potential energy surface [Int. J. Quantum Chem. 118 e25493(2018)]. The dynamic properties such as reaction probability, integral cross section, differential cross section and the distribution of product are studied at state-to-state level of theory. Furthermore, the present results are compared with the theoretical studies available.The results indicate that the complex-forming reaction mechanism is dominated in the reaction in the low collision energy region and the abstract reaction mechanism plays a dominant role at high collision energies. Different from previous theoretical calculations, the side-ways scattering signals are found in the present work and become more and more apparent with increasing collision energy.
基金Project supported by the National Natural Science Foundation of China(Grant No.21073110)the Independent Innovation Foundation of Shandong University,China(Grant No.2010GN030)the National Science Foundation for Postdoctoral Scientists of China(Grant No.20100481280)
文摘Bai Meng-Meng, Ge Mei-Hua, Yang Huan, and Zheng Yu-Jun School of Physics, Shandong University, J/nan 250100, China The quasi-classical trajectory （QCT） method is used to study the H＋HS reaction on a newly built potential energy surface （PES） of the triplet state of H2S （3AH） in a collision energy range of 0-60 kcal/mol. Both scalar properties, such as the reaction probability and the integral cross section （ICS）, and the vector properties, such as the angular distribution between the relative velocity vector of the reactant and that of the product, etc., are investigated using the QCT method. It is found that the ICSs obtained by the QCT method and the quantum mechanical （QM） method accord well with each other. In addition, the distribution for the product vibrational states is cold, while that for the product rotational states is hot for both reaction channels in the whole energy range studied here.
基金supported by the National Natural Science Foundation of China (Grant No. 11074151)the National Basic Research Program of China (Grant No. 2011CB808105)the Open Fund of the State Key Laboratory of High Field Laser Physics(Shanghai Institute of Optics and Fine Mechanics)
文摘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.
基金Project supported by the Science Fund from Jilin University,China(Grant No.419080106440)the Chinese National Fusion Project for ITER(Grant No.2010GB104003)the National Natural Science Foundation of China(Grant No.10974069)
文摘Quasi-classical trajectory （QCT） studies on the stereodynamics of H ＋ BrO → O＋ HBr reaction have been performed on the X1A＇ state of ab initio potential energy surface by Peterson [Peterson K A 2000 J. Chem. Phys. 113 4598] in a collision energy range from 0 kcal/mol to 6 kcal/mol. Two of the polarization-dependent generalized differential cross sections （PDDCSs）, （2π/σ）（dσ 00/d ω） （PDDCSoo） and （2π/σ）（dσ20/doh） （PDDCS20） are considered. The rotational polarizations of these products show sensitive behaviors to the calculated collision energy range. Furthermore, in order to gain more knowledge about vector correlations, the product angular distribution, P（θr）, and the dihedral angle, P （Фr）, are calculated, and the results indicate that both the rotational alignment and orientation of the product are enhanced as collision energy increases.
基金Project supported by the National Natural Science Foundation of China (Grant No.10574083)the Natural Science Foundation of Shandong Province of China (Grant No.Y2006A23)+1 种基金the National Basic Research Program of China (Grant No.2006CB806000)the Open Fund of the State Key Laboratory of High Field Laser Physics (Shanghai Institute of Optics and Fine Mechanics)
文摘Quasi-classical trajectory （QCT） calculations are employed to study the dynamic properties for H（D）＋OF reactions on the adiabatic potential energy surface （PES） of the 1^3A″ triplet state. Obvious differences between the reaction probabilities for J=0, integral cross sections for J≠0, branch ratios of the product and internuclear distances as well as product rotational alignments between the title reactions axe found. These differences are attributed mainly to the different reduced masses of the reactants and the different zero-point energies （ZPEs） of the transition state.
基金supported by the Natural Science Foundation of Shandong Province of China (Grant No. Z2008A02)
文摘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 kcal.mol-1 -140 kcal.mol-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.
基金Project supported by the National Natural Science Foundation of China(Grant No.21003062)the Foundation for Outstanding Yong Scientist of Shandong Province,China(Grant No.BS2012SF002)
文摘A state-to-state dynamics analysis for the Li＋HF （v = 0, j = 0）→LiF （v’, j’）＋H collision reaction has been performed through quasiclassical trajectory （QCT） calculations. It is found that the differential cross section （DCS） of the LiF products from the title reaction is preferentially backward scattering for v’=0, yet forward scattering for v’=1 and 2. For v’=3, the DCS exhibits forward, backward, and sideways scatterings. The variation of the internuclear distances and angles along the propagation time reveals that more than 99.08% of reaction trajectories undergo the direct reaction mechanism. The values of the polarization parameters a1-{1} and a0{2} demonstrate that the product rotational angular moment j’ is not only aligned perpendicular to the reagent relative velocity vector k, but also oriented along the negative y axis. These product polarization results agree well with the recent quantum mechanical studies. The mechanism of these results was proposed and discussed in detail.
基金Project supported by Young Funding of Jining University,China (Grant No. 2009QNKJ02)
文摘The product polarizations of the title reactions are investigated by employing the quasi-classical trajectory （QCT） method. The four generalized polarization-dependent differential cross-sections （PDDCSs） （2π/σ）（dσ00/dωt）, （2π/σ）（dσ20/dωt）, （2π/σ）（dσ22＋/dωt）, and （2π/σ）（dσ21-/dωt） are calculated in the centre-of-mass frame. The distribution of the angle between κ and j＇, P（θr）, the distribution of the dihedral angle denoting κ-κ＇-j＇ correlation, P（Фr）, as well as the angular distribution of product rotational vectors in the form of polar plots P（θr, Фr） are calculated. The isotope effect is also revealed and primarily attributed to the difference in mass factor between the two title reactions.
基金supported by the Jilin University,China(Grant No.419080106440)the Chinese National Fusion Project for the International Thermonuclear Experimental Reactor(ITER)(Grant No.2010GB104003)the National Natural Science Foundation of China(Grant No.10974069)
文摘A quasi-classical trajectory（QCT） calculation is used to investigate the vector and scalar properties of the D ＋ Br O → DBr ＋ O reaction based on an ab initio potential energy surface（X1A state） with collision energy ranging from 0.1 kcal/mol to 6 kcal/mol. The reaction probability, the cross section, and the rate constant are studied. The probability and the cross section show decreasing behaviors as the collision energy increases. The distribution of the rate constant indicates that the reaction favorably occurs in a relatively low-temperature region（T 〈 100 K）. Meanwhile, three product angular distributions P（θr）, P（φr）, and P（θr, φr） are presented, which reflect the positive effect on the rotational angular momentum j＇ polarization of the DBr product molecule. In addition, two of the polarization-dependent generalized differential cross sections（PDDCSs）, PDDCS00 and PDDCS20, are computed as well. Our results demonstrate that both vector and scalar properties have strong energy dependence.
基金Project supported by the National Natural Science Foundation of China (Grant Nos 10504017 and 10474060)the Key Project of Chinese Ministry of Education (Grant No 206093)
文摘This paper investigates the stereodynamics of the reaction He＋HD^＋ by the quasi-classical trajectory （QCT） method using the most accurate AQUILANTI surface [Aquilanti et al 2000 Mol. Phys. 98 1835]. The distribution P（Фτ） of dihedral angle and the distribution P（θτ） of angle between k and j＇ have been presented at three different collision energies. Four generalized polarization-dependent differential cross-sections （2π/σ）（dσ00/dωt）, （2π/σ）（dσ20/dωt）, （2π/σ）（dσ22/dωt）, （（2π/σ）（dσ21-/dωt） are also calculated. Some interesting results are obtained from the comparison of the stereodynamics of the title reaction at different collision energies.
