Theoretical Study On The Stereodynamic Properties Of Three Atomic Reactions

hapter which is the main chapter of this paper is about the corresponding calculation ofstereodynamical characters for the O++H2â†'OH++H reaction system by the quasiclassicaltrajectory method, meanwhile some referenced theoretical results are obtained.In recent years, as a result of the development of Doppler technique in experiment,people have made great effort to investigate the vector correlations in light-inducedbimolecular reactions. In theory, the more mature method to study the vector correlationsof the bimolecular reactions is the quasiclassical trajectory method. The scalar and vectorcharacters should be considered together in order to investigate an elementary reaction.Only by considering scalar and vector characters synthetically, can we obtain a morecomplete understanding about the reaction mechanism. Due to more investigations aboutscalar characters on this reaction system, so we investigate a series of vector charactersof the O++H2â†'OH++H system as well as its isotopic substitution reactions byquasiclassical trajectory method. The results indicate that the product rotational angularmomentum vectors are strongly aligned along the direction at the angle on the right to therelative velocity direction under four different collision energies, moreover the degree ofthe product rotational polarization becomes weaker and weaker as the collision energiesdecrease. Meanwhile the orientation effect becomes stronger and stronger with theincrease of the collision energies. The product rotational angular momentum vectors arestrongly aligned along the direction at the angle on the right to the relative velocitydirection under distinct rotational excitation levels. The alignment effect of the productbecomes weaker with the increase of the rotational quantum number. The orientationeffect is not the same under different rotational excitation levels. Then we compare theinfluences on the stereodynamics characters of O++H2system by both isotope effect andthe effect of collision energy. Meanwhile the influences on the stereodynamics charactersof O++H2system by both rotational excitation and the effect of collision energy are alsobeen compared. The results suggest that the degrees of the influences by isotope,rotational excitation and the effect of collision energy on the three vector’s correlation aswell as the four polarization-dependent generalized cross sections are of great difference.