Quantum mechanics and quasiclassical study of the H/D+FO --> OH/OD+F, HF/DF+O reactions: chemical stereodynamics.
The time-dependent quantum wave packet and the quasi-classical trajectory (QCT) calculations for the title reactions are carried out using three recent-developed accurate potential energy surfaces of the 1(1)A', 1(3)A', and 1(3)A'' states. The two commonly used polarization-dependent differential cross sections, dsigma(00)/domega(t), dsigma(20)/domega(t), with omega(t) being the polar coordinates of the product velocity omega', and the three angular distributions, P(theta(r)), P(Phi(r)), and P(theta(r),Phi(r)), with theta(r), Phi(r) being the polar angles of the product angular momentum, are generated in the center-of-mass frame using the QCT method to gain insight into the alignment and the orientation of the product molecules. Influences of the potential energy surface, the collision energy, and the isotope mass on the stereodynamics are shown and discussed. Validity of the QCT calculation has been examined and proved in the comparison with the quantum wave packet calculation.
Chu
Tianshu
T
Institute for Computational Sciences and Engineering, Qingdao University, Qingdao, 266071, China. tschu008@163.com