Theoretical Studies Of Scalar And Vector In The Reactive Collision By Using The Quasiclassical Trajectory And Quantum Scattering Method

With the development of theory and experiment, great achievement have been made in the chemical dynamics that has gotten into a new stage--the state-to-state chemical dynamics. In this paper, we first give the outline of the quasiclassical trajectory and the time-independent quantum method, together with potential energy functions of the reactions systems.The equilibrium geometry, harmonic frequency, force constant, and dissociation energy for S3 in ground state have been derived by Gaussian98 program using the B3P86 method. By using QCISD/6-311G (d) method, the energy, harmonic frequencies, force constants of SO2 in ground state, have been calculated. The above calculations are in good agreement with experimental results. The analytical potential energy function of S3 and SO2 have been derived based on the many-body expansion method. The structures and energies of S3 and SO2 can correctly represented on the potential energy surface. Based on the semi-empirical formula which we obtained for electron scattering from diatomic molecules, quantitative information of single Yukawa potential for e + CH4 is also obtained.The rotational alignmentp2(J' ?K) of BaBr of the reaction Ba+RBr (R=CH3, C2H5, C3H7, C4H9, n-C5H11) has been reported by quasiclassical trajectory method based on the extended LEPS potential energy surface and companied by CPOAM model firstly. The higher the collision energies are the more anisotropic is the distribution of the product rotations of the product rotational angular momentum vector. The smaller of the alkyl bromides are the more anisotropic is the distribution of the product rotations of the product rotational angular momentum vector. We investigate the reaction Cl+C3H8?C3H7+HC1 by quasiclassical trajectory method simulation the extended LEPS potential energy surface and present four polarization dependent generalized differential cross sections (PDDCS) in the center of mass frame. The distribution of dihedral angle P(Or), the k-j' correlated P(0r) of angle between k and J and the angular distribution of product rotational vectors in the form of polar plots in 0r and Or are calculated as well. The results are in good agreement with the experimental data and reasonable dynamical explantation about experimental results has been made. In the last chapter, the quantum stereodynamics of the F+HD(v=0, j=0)-HD+F/HF+D reaction has been studied at the collision energy of 0.52 and 0.87 Kcal/mol. The calculations have been carried out on the Stark-Werner potential energy surfaces. The differential cross section of the reaction for selected rovibrational states have been reported . The product rotational angular momentum orientation and alignment have been determined for some selected rovibrational states of the HF (v', j')+D and DF (v', j')+H channel firstly.