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
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
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 corr...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.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
This paper studies the influence of the reagent vibration on the reaction O(1D)+HF→HO+F by using a quasiclassical trajectory method on the new ab initio 1A' ground singlet potential energy surface (Gomez-Carras...This paper studies the influence of the reagent vibration on the reaction O(1D)+HF→HO+F by using a quasiclassical trajectory method on the new ab initio 1A' ground singlet potential energy surface (Gomez-Carrasco et al 2007 Chem. Phys. Lett. 435 188 193). The product angular distributions which reflect the vector correlation are calculated. Four polarization-dependent differential cross sections (PDDCSs) which are sensitive to many photoinitiated bimolecular reaction experiments are presented in the center of the mass frame, respectively. The differential cross section indicates that the OH product mainly tends to the forward scattering, and other PDDCSs are also influenced by the vibration levels of HF.展开更多
The vector correlation between products and reagents for reaction O(3P)+HCl→OH+Cl is studied using a quasi- classical trajectory (QCT) method on the benchmark potential energy surface of the ground 3A″ state [...The vector correlation between products and reagents for reaction O(3P)+HCl→OH+Cl is studied using a quasi- classical trajectory (QCT) method on the benchmark potential energy surface of the ground 3A″ state [Ramachandran and Peterson, J. Chem. Phys. 119 (2003) 9550]. The generalised differential cross section (2π/σ)(dσ00/dwt) is presented in the centre of mass frame. The distribution of dihedral angles, P(Фr), and the distribution of angles between k and j′, P(θr), are calculated. The influence of the collision energy and the influence of the reagent rotation and vibration on the product polarization are studied in the present work. The calculated results indicate that the rotational polarization of product molecule is almost independent of collision energy but sensitive to the reagent rotation and vibration. product rotational polarization, vector correlations, differential cross sections, quasi- classical trajectory展开更多
Using a new ground-state ab initio potential energy surface reported by Deskevich et al.,the product polarizations in the reactions F+HCl→HF+Cl and F+DCl→DF+Cl were studied by employing the quasi-classical trajector...Using a new ground-state ab initio potential energy surface reported by Deskevich et al.,the product polarizations in the reactions F+HCl→HF+Cl and F+DCl→DF+Cl were studied by employing the quasi-classical trajectory method.At a collision energy of 10 kcal/mol,the four generalized polarization-dependent differential cross-sections(2π/σ)(dσ00/dωt),(2π/σ)(dσ20/dωt),(2π/σ)(dσ22+/dωt)and(2π/σ)(dσ21-/dωt)were calculated in the center-of-mass frame.The distribution of the angle between k and j',P(θr),the distribution of the dihedral angle denoting the k-k'-j' correlation,P(φr),and the angular distribution of the product rotational vectors in the form of polar plots P(θr,φr)were also calculated.The evident influence of isotope substitution on the product polarization is revealed.This effect may result from the different mass factors of the two reactions.展开更多
基于Ramachandran B等人制作的3 A′′势能面[Ramachandran B et al 2003J.Chem.Phys.1199590],运用准经典轨线方法,计算了反应物不同振动激发态时,反应O(3P)+HCl(υ=0,1,2,j=0)→OH+Cl的P(θr),P(φr)与极化微分反应截面(2π/σ)(dσ0...基于Ramachandran B等人制作的3 A′′势能面[Ramachandran B et al 2003J.Chem.Phys.1199590],运用准经典轨线方法,计算了反应物不同振动激发态时,反应O(3P)+HCl(υ=0,1,2,j=0)→OH+Cl的P(θr),P(φr)与极化微分反应截面(2π/σ)(dσ00/dωt)、(2π/σ)(dσ22+/dωt).结果表明,反应物HCl振动激发对反应的k-j′两矢量相关和k-k′-j′三矢量相关分布都产生了较大影响.展开更多
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 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.
基金supported by the National Natural Science Foundation of China (Grant No.11074103)the Discipline ConstructionFund of Ludong University,China
文摘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.
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)partially by the National Basic Research Program of China (GrantNo 2006CB806000)
文摘This paper studies the influence of the reagent vibration on the reaction O(1D)+HF→HO+F by using a quasiclassical trajectory method on the new ab initio 1A' ground singlet potential energy surface (Gomez-Carrasco et al 2007 Chem. Phys. Lett. 435 188 193). The product angular distributions which reflect the vector correlation are calculated. Four polarization-dependent differential cross sections (PDDCSs) which are sensitive to many photoinitiated bimolecular reaction experiments are presented in the center of the mass frame, respectively. The differential cross section indicates that the OH product mainly tends to the forward scattering, and other PDDCSs are also influenced by the vibration levels of HF.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.10474060 and 10504017)the Natural Science Foundation of Shandong Province,China(Grant No.2007A05)
文摘The vector correlation between products and reagents for reaction O(3P)+HCl→OH+Cl is studied using a quasi- classical trajectory (QCT) method on the benchmark potential energy surface of the ground 3A″ state [Ramachandran and Peterson, J. Chem. Phys. 119 (2003) 9550]. The generalised differential cross section (2π/σ)(dσ00/dwt) is presented in the centre of mass frame. The distribution of dihedral angles, P(Фr), and the distribution of angles between k and j′, P(θr), are calculated. The influence of the collision energy and the influence of the reagent rotation and vibration on the product polarization are studied in the present work. The calculated results indicate that the rotational polarization of product molecule is almost independent of collision energy but sensitive to the reagent rotation and vibration. product rotational polarization, vector correlations, differential cross sections, quasi- classical trajectory
基金supported by the Youth Science Foundation of the Maritime University of China(022261)the Fundamental Research Funds for the Central Universities(2009QN064)
文摘Using a new ground-state ab initio potential energy surface reported by Deskevich et al.,the product polarizations in the reactions F+HCl→HF+Cl and F+DCl→DF+Cl were studied by employing the quasi-classical trajectory method.At a collision energy of 10 kcal/mol,the four generalized polarization-dependent differential cross-sections(2π/σ)(dσ00/dωt),(2π/σ)(dσ20/dωt),(2π/σ)(dσ22+/dωt)and(2π/σ)(dσ21-/dωt)were calculated in the center-of-mass frame.The distribution of the angle between k and j',P(θr),the distribution of the dihedral angle denoting the k-k'-j' correlation,P(φr),and the angular distribution of the product rotational vectors in the form of polar plots P(θr,φr)were also calculated.The evident influence of isotope substitution on the product polarization is revealed.This effect may result from the different mass factors of the two reactions.
基金ACKNOWLEDGMENTS The authors thank Prof. Ke-li Han for providing stereodynamics QCT code, and thank Dr. T. S. Ho and Prof. H. Rabitz for providing the potential energy surface. This work is supported by the National Natural Science Foundation of China (No.10947103), the Foundation for Outstanding Young Scientist in Shandong Province (No.2008BS01017), and the Young Fhnding of Jining University (No.2009QNKJ02).
基金ACKNOWLEDGMENTS This work was supported by the Jilin University, China (No.419080106440), the Chinese National Fusion Project for ITER (No.2010GB104003), and the National Natural Science Foundation of China (No.10974069). Many thanks to Prof. Ke-li Han for providing the stereodynamics program.
文摘基于Ramachandran B等人制作的3 A′′势能面[Ramachandran B et al 2003J.Chem.Phys.1199590],运用准经典轨线方法,计算了反应物不同振动激发态时,反应O(3P)+HCl(υ=0,1,2,j=0)→OH+Cl的P(θr),P(φr)与极化微分反应截面(2π/σ)(dσ00/dωt)、(2π/σ)(dσ22+/dωt).结果表明,反应物HCl振动激发对反应的k-j′两矢量相关和k-k′-j′三矢量相关分布都产生了较大影响.