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The Journal of Chemical Physics

Coherent and dissipative wave packet dynamics in cyclic model systems with four equivalent potential minima

O. Brackhagen, Oliver Kühn, Jörn Manz, Volkhard May, Rolf Meyer

Published Jun 15, 1994• 11 citations
Publisher

Abstract

The dynamics of cyclic systems with four equivalent potential minima is studied here from two different points of view. The solution of the time-dependent Schrödinger equation provides insight into the coherent wave packet motion. The resulting reaction mechanism involves relocalization between opposite, not neighboring potential minima. The inclusion of an environment within a density matrix description leads to dissipation and therefore to a transition from coherent to incoherent dynamics. The theoretical considerations are applied to a simple model of the cyclic motion of a proton in a molecular framework.

DOI
10.1063/1.466705

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The dynamics of cyclic systems with four equivalent potential minima is studied here from two different points of view. The solution of the time-dependent Schrödinger equation provides insight into the coherent wave packet motion. The resulting reaction mechanism involves relocalization between opposite, not neighboring potential minima. The inclusion of an environment within a density matrix description leads to dissipation and therefore to a transition from coherent to incoherent dynamics. The theoretical considerations are applied to a simple model of the cyclic motion of a proton in a molecular framework.
The coherent-state wave packet dynamics of several model systems is analyzed in terms of Bohm's total potential. The quantum dynamics has been obtained by solving the time-dependent Schrodinger equation, and a method for obtaining the total potential from it, involving just matrix algebra, has been proposed. Contrary to what one may expect, it is shown that the time- and state-dependent features of the total potential admit a rationale, classical-like description of quantum effects, leading to a unified picture of them, which is not critically dependent, as for the key features, on the classical potential. An outstanding feature is found to be the relation of the state system's density amplitude and sharpness (in its dependence with position) with quantum effects. Sharp density profiles and low densities cause the total potential to strongly depart from the classical value, in both time regimes and position ranges, which provide a clearer, more deterministic view to quantum dynamics. Free motion as well as scattering processes by square and Eckart barriers have been analyzed by means of careful inspection of several time dependent snapshots. The result is an insightful picture of processes involving tunneling and antitunneling, including their dynamical variants, as well as resonances and quantization.
It has been shown that the irreversible dynamics of a system in a dissipative environment can be described by an effective one-particle Hamiltonian (in the classical case) or an effective one-particle Schrödinger equation (in the quantum mechanical case) without taking into account the environmental degrees of freedom explicitly. In the quantum mechanical case, the description can be achieved either by a nonlinear modification of the Schrödinger equation or an explicitly time-dependent Hamiltonian operator — where both forms are connected via a non-unitary transformation, corresponding to a non-canonical transformation on the classical level. Taking into account an external magnetic field, in both formalisms, an additional unphysical gauge-dependent term occurs in the equations of motion. This shortcoming can be eliminated if the Lagrangian and Hamiltonian that provide Maxwell’s equations of electrodynamics undergo, in the dissipative case, the same kind of transformation as the mechanical degrees of freedom of the system. As a result, a consistent description in terms of exact analytical wave packet-solutions for the dissipative motion in a magnetic field can be obtained that will be discussed in detail.
In this paper, the analytic solution of the time-dependent Schrödinger equation is obtained for the wave packet in two-dimensional oscillator potential. The quantum dynamics of the wave packet is investigated based on this analytic solution. To our knowledge, this is the first time we solve, analytically and exactly this kind of time-dependent Schrödinger equation in a two-dimensional system, in which the Gaussian parameters satisfy the coupled nonlinear differential equations. The coherent states and their rotations of the system are discussed in detail. We find also that this analytic solution includes four kinds of modes of the evolutions for the wave packets: rigid, rotational, vibrational states and a combination of the rotation and vibration without spreading.
The general, N state matrix representation of the time-dependent Schrödinger equation is equivalent to an N degree of freedom classical Hamiltonian system. We describe how classical mechanical methods and ideas can be applied towards understanding and modeling exact quantum dynamics. Two applications are presented. First, we illustrate how qualitative insights may be gained by treating the two state problem with a time-dependent coupling. In the case of periodic coupling, Poincaré surfaces of section are used to view the quantum dynamics, and features such as the Floquet modes take on interesting interpretations. The second application illustrates computational implications by showing how Liouville’s theorem, or more generally the symplectic nature of classical Hamiltonian dynamics, provides a new perspective for carrying out numerical wave packet propagation. We show how certain simple and explicit symplectic integrators can be used to numerically propagate wave packets. The approach is illustrated with an application to the problem of a diatomic molecule interacting with a laser, although it and related approaches may be useful for describing a variety of problems.
Time-dependent density-matrix propagation is used to demonstrate, in a schematic model of an open quantum system, that the complex potential approach and the Lindblad dissipative dynamics are not equivalent. While the former preserves coherence, it is destroyed in the Lindblad dissipative dynamics. Quantum decoherence is the key aspect that makes the difference between the two approaches, indicating that the complex potential model is inadequate for a consistent description of open quantum-system dynamics. It is suggested that quantum decoherence should always be explicitly included when modeling low-energy nuclear collision dynamics within a truncated model space of reaction channels.