Stereodynamics of chemical reactions: quasi-classical, quantum and mixed quantum-classical theories

摘要

In this review, some benchmark works by Han and coworkers on the stereodynamics of typical chemical reactions, triatomic reactions H + D_2, Cl + H_2 and O + H_2 and polyatomic reaction Cl+CH_4/CD_4, are presented by using the quasi-classical, quantum and mixed quantum-classical methods. The product alignment and orientation in these A+BC model reactions are discussed in detail. We have also compared our theoretical results with experimental measurements and demonstrated that our theoretical results are in good agreement with the experimental results. Quasi-classical trajectory (QCT) method ignores some quantum effects like the tunneling effect and zero-point energy. The quantum method will be very time-consuming. Moreover, the mixed quantum-classical method can take into account some quantum effects and hence is expected to be applicable to large systems and widely used in chemical stereodynamics studies.