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Jerusalem Symposia on Quantum Chemistry and Biochemistry

Trajectories in Large Molecules: A Tunnelling Contribution to Classical Motion

R. Englman

Published Jan 1, 1982• 1 citation
Publisher
DOI
10.1007/978-94-009-7927-7_20

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Both the physical picture of the dynamics of atoms and molecules in intense infrared fields and its theoretical description use the concept of electron trajectories. Here, we address a key question which arises in this context: Are distinctly quantum features of these trajectories, such as the complex-valued coordinates, physically relevant in the classically allowed region of phase space, and what is their origin? First, we argue that solutions of classical equations of motion can account for quantum effects. To this end, we construct an exact solution to the classical Hamilton–Jacobi equation which accounts for dynamics of the wave packet, and show that this solution is physically correct in the limit ħ→0. Second, we show that imaginary components of classical trajectories are directly linked to the finite size of the initial wave packet in momentum space. This way, if the electronic wave packet produced by optical tunnelling in strong infrared fields is localised both in coordinate and momentum, its motion after tunnelling ipso facto cannot be described with purely classical trajectories – in contrast to popular models in the literature.
Ammonia is a well-known example of a two-state system and must be described in quantum-mechanical terms. In this article, we will explain the tunneling phenomenon that occurs in ammonia molecules from the perspective of trajectory-based quantum dynamics, rather than the usual quantum probability perspective. The tunneling of the nitrogen atom through the potential barrier in ammonia is not merely a probability problem; there are underlying reasons and mechanisms explaining why and how the tunneling in ammonia can happen. Under the framework of quantum Hamilton mechanics, the tunneling motion of the nitrogen atom in ammonia can be described deterministically in terms of the quantum trajectories of the nitrogen atom and the quantum forces applied. The vibrations of the nitrogen atom about its two equilibrium positions are analyzed in terms of its quantum trajectories, which are solved from the Hamilton equations of motion. The vibration periods are then computed by the quantum trajectories and compared with the experimental measurements.
Quantum tunneling effect in entanglement dynamics between two coupled particles with separable Gaussian initial state is investigated using entangled trajectory molecular dynamics method in terms of the reduced‐density linear entropy. It has been presented through showing distinguish contribution of single trajectory to linear entropy between classical trajectory and entangled trajectory with same initial state. We find that quantum tunneling effect makes single trajectory's contribution remarkably decrease under quantum dynamics compared to classical dynamics. The nonlocality of quantum entanglement is presented, and the energy transfer between two coupled particles through quantum correlations and classical ones is also discussed in the end. © 2015 Wiley Periodicals, Inc.