Theoretical study of stereodynamics for the reaction O(3P) ＋D2 (v=0, j=0) →OD＋D and isotope effect

Quasi-classical trajectory （QCT） calculations have been performed to study the product polarization behaviours in the reaction O（3p） ＋ D2 （v = 0, j = 0） → OD ＋ D. By running trajectories on the 3A′ and 3A″potential energy surfaces （PESs）, vector correlations such as the distributions of the polarization-dependent differential cross sections （PDDCSs）, the angular distributions of P（θr） and P（Фr） are presented. Isotope effect is discussed in this work by a comprehensive comparison with the reaction O（3p） ＋ H2 （v = 0, j = 0） → H ＋ H. Common characteristics as well as differences are discussed in product alignment and orientation for the two reactions. The isotope mass effect differs on the two potential energy surfaces： the isotope mass effect has stronger influence on P（θr） and PDDCSs of the 3A′ PES while the opposite on P（Фr） of the 3A′ potential energy surface.

Dynamics of the CH4+ O(~3 P) → CH_3(ν= 0) + OH(■= 0) reaction

The dynamics of the ground-state reaction of CH4＋ O（~3P） → CH3（ν = 0） ＋ OH（ ν= 0） have attracted a great deal of attention both theoretically and experimentally. This rapid communication represents extensive quasi-classical trajectory calculations of the vibrational distributions on a unique full-dimensional ab initio potential energy surface for the title reaction, at the collision energy of relevance to previous crossed molecular beam experiments. The surface is constructed using the all electrons coupled-cluster singles and doubles approach plus quasi-perturbative triple excitations with optimized basis sets. A modified Shepard interpolation method is also employed for the construction. Good agreement between our calculations and the available experimental results has been achieved, opening the door for accurate dynamics on this surface.

Translational,vibrational,rotational enhancements and alignments of reactions H + ClF(v = 0-5,j= 0,3,6,9) →HCl + F and HF + Cl,at E_(rel)= 0.5-20 kcal/mol

Quasi-classical trajectory calculations of the title reactions H ＋ C1F （v = 0-5, j = 0, 3,6, 9） -＋ HCl ＋ F and H ＋ C1F （v = 0-5, j =0, 3, 6, 9） → HF ＋ C1 at Erel = 0.5 kcal/mol-20 kcal/mol on ground potential energy surface DHTSN of 1 2AI [M. E Deskevich, M. Y. Hayes, K. Takahashi, R. T. Skodje and D. J. Nesbitt, J. Chem. Phys. 124, 224303 （2006）] are performed. Potential energy surfaces derived from DHTSN for the title reactions are obtained, and compared with that of DHTSN for the reaction F ＋ HC1 -＋ HF ＋ C1. Both potential energy surfaces have an early barrier pattern. Integral cross sections and alignments of product molecules HC1 and HF dependent on the internal energy states v and j of reactant molecule C1F are obtained and compared. Translational, vibrational, and rotational energy specific translational enhancements of the reactant molecule CIF of the title reactions are found. Reaction mechanisms of the title reactions according to the respective potential energy contours are further found and explained. Reasons of simultaneous translational and vibrational enhancements are clarified.

Effects of a reagent’s rotational and vibrational excitations on reaction O(~3P) + H_2 (ν=0,3,j = 0,3,5,7,9,12,15) → OH+H

To investigate the effect of a reagent＇s rotational and vibrational excitations on the stereo-dynamics of the reaction product, the title reaction is theoretically simulated using the quasi-classical trajectory （QCT） method on the 3A~ and 3Aq potentiM energy surfaces （PESs）. The reaction cross section is considered as the only scalar property in this work at four different collision energies. Furthermore the vector properties including two polarization-dependent differential cross sections （PDDCSs）, the angular distributions of product＇ rotational momentum are discussed at one fixed collision energy. Effects of reagents＇ rotational excitation on the reaction do exist regularly.

A Detailed Dynamics Study of the Reaction CH_4+Cl→HCl+CH_3

The detailed dynamics of the CH4+Cl→HCl+CH3 reaction has been investigated by means of the quasiclassical trajectory approach. The properties analyzed can be interpreted in terms of the main topological featUres of the potential energy surface used. on the basis of the theoretical results, two reaction channels are proposed: one is a direct channel and the other is a complex one.

Influence of Isotope Effects on Product Polarizations of N(~2D)+D_2, N(~2D)+H_2 and N(~2D)+HD Reactive Systems

To figure out the influence of isotope effect on product polarizations of the N（2D）＋D2 reactive system and its isotope variants, quasi-classical trajectory（QCT） calculation was performed on Ho＇s potential energy surface（PES） of 2A″ state. Product polarizations such as product distributions of P（θr）, P（φr） and P（θr,φr）, as well as the generalized polarization-dependent differential cross sections（PDDCSs） were discussed and compared in detail among the four product channels of the title reactions. Both the intermolecular and intramolecular isotope effects were proved to be influential on product polarizations.

THE GENERAL PROPERTIES OF THE SPHERICAL VORTICES（SV）OF n－TH ORDER AND THE CHAOTIC PHENOMENA AND OF THE ORDERED STRUCTURES OF THE SV OF 3RD ORDER

The general properties of the spherical vortices(SV)of n-th order are discussedin this paper Numerical calculations are carried out in the case of n=3.We find outsome interesting phenomena concerning the chaotic regions and ordered islands on the Poincare sections. Interpretations of these phenomena are also given.

THEORETICAL STUDY OF REACTION DYNAMICS OF H_(2)■H+H ON LITHIUM(100)SURFACE

A generalized LEPS potential energy surface of （H2?H +H）/Li（100） plane systemwas constructed based on the ab initio SCF absorption and surface diffusion of a hydrogenatom on lithium（100） surface, and reaction kinetic behaviour of this system was investigatedby means of QCT method. It was shown from analysis of the feature of this potential energysurface that the activation energy of absorption of H2 molecules on a lithium（100） planeis unnecessary and the dissociation of H2 on the Li（100） plane relates closely to the adsorp-tion sites and adsorption fashions, and the horizontal manner of dissociation of H2 is easierthan the standing one. And it was also shown from the analysis of various collision trajec-tories that the surface recombination probabilities of bi-hydrogen atoms at low covering arevery small, and that the surface dissociation probabilities of H2 are controlled by its vibra-tional quantum number. The potential energy surface of gas-metal surface interaction systemconstructed here is