Mixed quantum-classical study of nonadiabatic dynamics in the O(3P(2,1,0),1D2) + H2 reaction.
An investigation of the nonadiabatic dynamics for the O(3P(2,1,0),1D2) + H2(v = 0,j = 0) reaction is reported using the quantum-classical trajectory method, namely, the coherent switching with decay of mixing (CSDM) theory. The spin-orbit-induced intersystem crossing effects are included by using multiple electronic potential energy surfaces and spin-orbit couplings. The cross sections calculated by the CSDM method are compared with those of a previous exact quantum study, which uses the same potential matrix. The product rotational polarization in nonadiabatic dynamics, including the joint distributions of the angles between the reactant velocity, product velocity, and rotational angular momentum vectors, is presented and compared with the adiabatic results, as well as the vibrational distributions of the products. The influence of spin-orbit coupling is discussed.
Li
Bin
B
State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 11602, China.
Han
Ke-Li
KL