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| 1 | Isotope effect of the stereodynamics in the reactions F+HCl→HF+Cl and F+DCl→DF+Cl显示文摘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. | YIN ShuHui GUO MingXing LI Lei LI XiangPing ZHANG YingHui | 2010 | Chinese Science Bulletin2010，55，34： | 1 |
| 2 | Theoretical study on stereodynamics of H+NeH^+(v=0,j=0)→H_2^++Ne reaction显示文摘Stereodynamics of reaction H + NeH+(v = 0,j = 0) → H2+ + Ne is investigated by quasi-classical trajectory method using a new potential energy surface constructed by Lv et al.The distributions of P(r),P(r) and PDDCSs are calculated at four different collision energies.The rotational polarization of product H2+ presents different characters at different collision energies.The product rotational angular momentum vector j' is not only aligned,but also oriented along the direction perpendicular to the scattering plane.With the increase of collision energy,the rotation of product molecule has a preference of changing from the 'in-plane' mechanism to the 'out-of-plane' mechanism.Although the title reaction is mainly dominated by the direct reaction mechanism,the indirect mechanism plays a role when the collision energies are low. | YIN ShuHui ZOU JingHan GUO MingXing XU XueSong GAO Hong LI Lei CHE Li | 2012 | Chinese Science Bulletin2012，57，36： | 0 |
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