Coriolis coupling and nonadiabaticity in chemical reaction dynamics

Abstract

The nonadiabatic quantum dynamics and Coriolis coupling effect in chemical reaction have been reviewed, with emphasis on recent progress in using the time-dependent wave packet approach to study the Coriolis coupling and nonadiabatic effects, which was done by K. L. Han and his group. Several typical chemical reactions, for example, H+D(2), F+H(2)/D(2)/HD, D(+)+H(2), O+H(2), and He+H(2)(+), have been discussed. One can find that there is a significant role of Coriolis coupling in reaction dynamics for the ion-molecule collisions of D(+)+H(2), Ne+H(2)(+), and He+H(2)(+) in both adiabatic and nonadiabatic context.

Potential Energy Surfaces for the First Two Lowest-Lying Electronic States of the LiH2+ System, and Dynamics of the H+ + LiH ⇌ H2+ + Li + Reactions

“…The Coriolis coupling (CC) effect is treated accurately. Strict quantum dynamics calculation demands including all of the helicity quantum states, , but it would be too time-consuming. Normally, it is not necessary to include all of the helicity states to obtain a converged dynamics result. ,, On the premise of ensuring the convergence of the dynamics result, the helicity basis used has been truncated according to the relation K ≤ min­( J , K max ) ( K ′ and K are defined as the product and reactant helicity quantum numbers, respectively).…”

“…Strict quantum dynamics calculation demands including all of the helicity quantum states, , but it would be too time-consuming. Normally, it is not necessary to include all of the helicity states to obtain a converged dynamics result. ,, On the premise of ensuring the convergence of the dynamics result, the helicity basis used has been truncated according to the relation K ≤ min­( J , K max ) ( K ′ and K are defined as the product and reactant helicity quantum numbers, respectively). The maximum helicity quantum numbers for reactions and are given in Table .…”

“…The Coriolis coupling (CC) effect is treated accurately. Strict quantum dynamics calculation demands including all of the helicity quantum states, 72,73 but it would be too time-consuming. Normally, it is not necessary to include all of the helicity states to obtain a converged dynamics result.…”

Development of the Time-Independent Methods for the Cl + H2/F + HD Reaction Using Hyper-Spherical Coordinates Including (Full) Spin–Orbit Characteristics

“…It seems that the Coriolis and spin–orbit couplings were taken into account, and only the lowest total angular momentum was considered . Several other TDWP methods have also been developed to incorporate nonadiabatic effects for the chemical reactions. − …”

An Exhaustive Quantum-Classical Study of C6F6+ Using the Newly Formulated Parallel TDDVR Method

“…Molecular quantum dynamics − is currently attracting the attention of several theoretical chemists due to its broad applicability in chemistry, biology, engineering, materials science, and quantum physics. The quantum mechanical (QM) or quantum-classical (QC) molecular dynamical calculations are crucial in order to properly interpret the ultrafast experiments in femtochemistry − of various contemporary investigations.…”