Study On The Stereodynamics Of The Li+HF→LiF+H Reaction And The Isotope Effect Of Hydrogen Atom

In order to understand the dynamics of elementary reaction fully, itis important to study not only its scalar properties, but also its vectorproperties. Scalar properties, such as reaction product branch ratio, crosssection distribution, reaction probability. Vector properties, such asvelocities and angular momentum, can be directly related to collisionenergies, reactants and the products scattering direction and so on. Onlyby understanding together above properties can the fullest information ofthe stereodynamics be obtained. In the thesis, Quasi-classical trajectory(QCT) calculations have been employed to study the influence of the reagentvibrational quantum number, collision energy and the isotope effect ofhydrogen atom on the reaction probability ofLi+HF→LiF+H. Reactionsexecuted on the AP2potential energy surface (PES) developed by Aguado etal. First, the text calculated reactions scalar properties. For example,Li+HF→LiF+Hthe reaction probability, the integral cross section andthe product rotational alignments p2j’ kare also calculated thatincreased with vibrational quantum numbers monotonically. At the same time,reactions vector properties also were calculated. Such as angulardistribution of the product, P (θ r),P(φ r),P (θ r, φr)which could reflect thevector correlation and PDDCS have been calculated at every reaction. Thetext calculated: Li+HFand Li+DFreaction change with vibrationalquantum number, Li+DFchanges with collision energy and Li+H (D)Fwiththe isotope effect of hydrogen atom are presented in Fig one by one. Theresult, the distribution of P (θ r)shown that the rotational angular momentumvectors j’ of the products were strongly aligned along the relative velocity direction k, the influence of reactions shows different characters with thevariability reagents. The distribution of P (φ r)which implied a preference forthe left-hand product rotation in planes parallel to that of the scatteringplane and the influence of P(φ r)shows different characters with vibrationalquantum number, collision energy, and the isotope effect of hydrogen atom onthe reactions. Four polarization dependent different cross-sections alsopresented in the center-of-mass frame respectively which properties reflectreveal the alignment and the orientation of the product molecules. Last, theisotope effect of hydrogen atom about Li+HF (D)→LiF+H (D)reactions, thereaction probability and the integral cross section were influenced so large.Meanwhile, they have the same weaken distribution.