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
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
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.
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.
