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Dynamics of the reaction of O with H_2 and its isotopic variants in different rotational excited states

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Chinese Physics B 2012年第9期21卷 547-553页

作者：刘玉芳刘彦磊梁斌 Department of Physics Henan Normal University

Scalar properties and vector correlations of the reactions of O＋H2 →OH＋H, O＋HD→OH＋D, O＋DH→OD＋H, and O＋D2 -＋OD＋D at collision energies of 25 and 34.6 kcal/mole have been studied via the quasi-classical-trajectory （QCT） method based on a BMS1 potential energy surface （PES）. The generalized polarization-dependent differential cross section and the distributions of the dihedral angle at the collision energy of 34.6 kacl/mole are presented. The calculated results indicate that both the reagent rotational angular momentum and the mass factor have a significant influence on the scalar properties and vector correlations of the title reactions.

关键词： quasi-classical-trajectory calculation rotational excited state isotopic effect vector cor-relation

Analytical potential energy function for the ground state(~1A_1) of hydrogen isotopic D_2O molecule

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Science China(Physics,Mechanics & Astronomy) 2009年第4期52卷 566-573页

作者： RUAN Wen LUO WenLang ZHANG Li ZHU ZhengHe Institute of Atomic and Molecular Physics Sichuan UniversityChengdu 610065China College of Mathematics and Physics Jinggangshan UniversityJi’an 343009China

The present work is to construct the potential energy function of isotopic molecules. The so-called molecular potential energy function is the electronic energy function under Born-Oppenheimer approximation,in which the nuclear motions(translational,rotational and vibration motions) are not included,therefore,its nuclear vibration motion and isotopic effect need to be considered. Based on group theory and atomic and molecular reactive statics(AMRS),the reasonable dissociation limits of D2O(1A1)are determined,its equilibrium geometry and dissociation energy are calculated by density-functional theory(DFT) B3lyp,and then,using the many-body expansion method the potential energy function of D2O(1A1) is obtained for the first time. The potential contours are drawn,in which it is found that the reactive channel D + OD→D2O has no threshold energy,so it is a free radical reaction. But the reactive channel O + DD→D2O has a saddle point. The study of collision for D2O(1A1) is under way.

关键词： D_2O(~1A_1) isotopic effect many-body expansion theory analytical potential energy function

Influence of Isotope on Shell effects of Pre-scission Particle Evaporation

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Communications in Theoretical Physics 2005年第2X期44卷 343-346页

作者： YE Wei CHEN Na Department of Physics Southeast University Nanjing 210096 China Department of Applied Mathematics Nanjing University of Finance & Economics Nanjing 210003 China

The shell effects on the particle evaporation prior to fission for three Pb isotopes, ^204Pb, ^208Pb, and ^212pb,as well as three Sn isotopes, ^128Sn, ^132Sn, and ^136Sn, are explored by a diffusion model. Calculations show that the magnitude of shell effects in the emission of particles changes with the neutron-to-proton ratio N/Z of these fissioning nuclei, and this change is affected significantly by the spin and excitation energy of the system. It is shown that high angular momentum enhances the dependence of shell effects on the N/Z while high excitation energy weakens such a dependence.

关键词： isotopic effect shell effect pre-scission particle emission Smoluchowski equation

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 F-I-H20→HF-I-OH Reaction： Influence of Barrier Height, Reactant Rotational Excitation, and isotopic Substitution

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Chinese Journal of Chemical Physics 2013年第6期26卷 627-634,I0003页

作者： Jun Li Hua Guo Department of Chemistry and Chemical Biology University of New Mexico Albuquerque New Mexico87131 USA

The reaction dynamics of the F＋H20/D20→HF/DF＋OH/OD are investigated on an accurate potential energy surface （PES） using a quasi-classical trajectory method. For both isotopomers, the hydrogen/deuterium abstraction reaction is dominated by a direct rebound mechanism over a very low ＂reactant-like＂ barrier, which leads to a vibrationally hot HF/DF product with an internally cold OH/OD companion. It is shown that the lowered reaction barrier on this PES, as suggested by high-level ab initio calculations, leads to a much better agreement with the experimental reaction cross section, but has little impact on the product state distributions and mode selectivity. Our results further indicate that rotational excitation of the H20 reactant leads to significant enhancement of the reactivity, suggesting a strong coupling with the reaction coordinate.

关键词： Reaction dynamics Potential energy surface isotopic effect

Study on the A^2Π_(3/2u), B^2Δ_(3/2u), and X^2Π_(3/2g) states of Cl_2^+ including its isotopologues

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Chinese Physics B 2015年第8期24卷 302-306页

作者：吴玲尤素萍邵旭萍陈钢进丁宁汪友梅杨晓华 School of Science Hangzhou Dianzi University School of Science Nantong University

Adopting the experimentally available vibrational constants in a recent analysis of the strong perturbation between the A22Π3/2u and BΔ3/2u states of Cl+2in the A–X band system [Gharaibeh et al. 2012 J. Chem. Phys. 137 194317], an unambiguous vibrational assignment of the bands reported previously is carried out. The equilibrium rotational constants Be and α e of the X2Π3/2g and A2Π3/2u states for35Cl+2and35Cl37Cl+and those of the B2Δ3/2u state for35Cl+2are obtained by fitting the experimental values of Bυ. In addition, the values of Be and α e of these three states for the minor isotopologues35Cl37Cl+and37Cl+2are predicted by employing the isotopic effect. The values of equilibrium internuclear distance Re of the three states for the three isotopologues are calculated as well.

关键词： Cl+ 2 isotopic effect molecular constants

Theoretical Study on Stereodynamics of Reactions of N（^2D）＋H2→NH＋H and N（^2D）＋D2→ND＋D

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Chinese Journal of Chemical Physics 2010年第4期23卷 381-386,I0001页

作者：岳现房程杰冯海冉李宏 Emilia L. Wu 济宁学院物理与信息工程系曲埠273155 明尼苏达大学化工与材料科学系明尼阿波利斯55455

The vector correlations between products and reagents for the title reactions have been calculated by the quasi-classical trajectory method at a collision energy of 21.32 kJ/mol on an accurate potential energy surface of Ho et al. （J. Chem. Phys. 119, 3063 （2003））. The peaks of the product angular distribution are found to be in both backward and forward directions for the two title reactions. The product rotational angular momentum is not only aligned, but also oriented along the negative direction of y-axis. These theoretical results are in good agreement with recent experimental findings for the two title reactions. The isotopic effect is also revealed and primarily attributed to the difference of the mass factor in the two title reactions.

关键词： Stereodynamics Quasi-classical trajectory method Vector correlation Polarization-dependent differential cross-section isotopic effect