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

Abstract

Abstract: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.

Quasiclassical trajectory theoretical study on the chemical stereodynamics of the O(1D) + H2→ OH + H reaction and its isotopic variants (HD, D2)

“…1. [29][30][31][32][33][34] The reagent (H 2 /HD/D 2 ) relative velocity vector 𝑘 is parallel to the z axis, the x-z plane is considered as a scattering plane, which contains the initial and final relative vectors 𝑘, 𝑘 . Angle θ t is the known scattering angle between the 𝑘 and 𝑘 , θ r the polar, and ϕ r the azimuthal angle of product rotational momentum 𝑗 .…”

Vibrational excitation influence on the H + BrO → HBr + O reaction: a quasi-classical trajectory investigation

“…13 To expound more light on chemical reactions and explain the dynamical characteristics of the experimental measurements, the quasi-classical trajectory (QCT) method has been widely employed to study product polarizations. [15][16][17][18][19][20][21] In 1996, Han and co-workers 15 carried out the energy barrier effect on product alignment of different mass combination reactions by applying the QCT method. Later, Chen et al investigated the isotopic effect and vector correlations of the H + D 2 reaction, which showed sensitive results.…”

The stereodynamic properties of the F + HO (v,j) → HF + O reaction on1A′ and3A′ potential energy surfaces by quasi-classical trajectory calculations: Initial excitation effect (v= 1–3,j= 0 andv= 0,j= 1–3)

“…The reliability of this QCT code has been tested and confirmed in its extensive applications in triatomic systems. [28][29][30][31][32][33][34][35][36][37][38] For the HFO system, there are fewer theoretical studies about the H + FO reaction. The reaction probabilities, integral cross-section and rate constant of this reaction have been investigated on both the 1 3 A and the 1 3 A potential energy surfaces (PESs) by Gogtas et al [8,21,22] The stereodynamics of the H + FO reaction have been studied [39][40][41][42][43][44] but none of these studies dealt with the initial ro-vibrational excitation effect on its stereodynamics, except for a previous work by Meng et al [45] on the 3 A electronic state.…”