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The Journal of Physical Chemistry A

Instantaneous Tunneling Flight Time for Wavepacket Transmission through Asymmetric Barriers

Jakob Petersen, Eli Pollak

Published Mar 20, 2018• 14 citations
Publisher

Abstract

The time it takes a particle to tunnel through the asymmetric Eckart barrier potential is investigated using Gaussian wavepackets, where the barrier serves as a model for the potential along a chemical reaction coordinate. We have previously shown that the, in principle experimentally measurable, tunneling flight time, which determines the time taken by the transmitted particle to traverse the barrier, vanishes for symmetric potentials like the Eckart and square barrier [ Petersen , J. ; Pollak , E. J. Phys. Chem. Lett. 2017 , 9 , 4017 ]. Here we show that the same result is obtained for the asymmetric Eckart barrier potential, and therefore, the zero tunneling flight time seems to be a general result for one-dimensional time-independent potentials. The wavepacket dynamics is simulated using both an exact quantum mechanical method and a classical Wigner prescription. The excellent agreement between the two methods shows that quantum coherences are not important in pure one-dimensional tunneling and reinforces the conclusion that the tunneling flight time vanishes.

DOI
10.1021/acs.jpca.8b01772

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The time it takes a particle to tunnel through the asymmetric Eckart barrier potential is investigated using Gaussian wavepackets, where the barrier serves as a model for the potential along a chemical reaction coordinate. We have previously shown that the, in principle experimentally measurable, tunneling flight time, which determines the time taken by the transmitted particle to traverse the barrier, vanishes for symmetric potentials like the Eckart and square barrier [ Petersen , J. ; Pollak , E. J. Phys. Chem. Lett. 2017 , 9 , 4017 ]. Here we show that the same result is obtained for the asymmetric Eckart barrier potential, and therefore, the zero tunneling flight time seems to be a general result for one-dimensional time-independent potentials. The wavepacket dynamics is simulated using both an exact quantum mechanical method and a classical Wigner prescription. The excellent agreement between the two methods shows that quantum coherences are not important in pure one-dimensional tunneling and reinforces the conclusion that the tunneling flight time vanishes.
Attosecond ionization experiments have not resolved the question "What is the tunneling time?". Different definitions of tunneling time lead to different results. Second, a zero tunneling time for a material particle suggests that the nonrelativistic theory includes speeds greater than the speed of light. Chemical reactions, occurring via tunneling, should then not be considered in terms of a nonrelativistic quantum theory calling into question quantum dynamics computations on tunneling reactions. To answer these questions, we define a new experimentally measurable paradigm, the tunneling flight time, and show that it vanishes for scattering through an Eckart or a square barrier, irrespective of barrier length or height, generalizing the Hartman effect. We explain why this result does not lead to experimental measurement of speeds greater than the speed of light. We show that this tunneling is an incoherent process by comparing a classical Wigner theory with exact quantum mechanical computations.
How much time does it take for a particle to tunnel through a barrier? This question continues to baffle up to this very day, one of the reasons being the non-existence of an energy–time commutator analogous to the position–momentum commutation relation. Instead of worrying about the definition of an operator one may consider time as a parameter in the time-dependent Schrödinger equation and study the time evolution of a wavepacket appropriately scattered on a potential barrier. Using this approach, one may formally define a tunnelling flight time that may be measured in a time-of-flight experiment. The resulting tunnelling flight time either vanishes or is very small. The implications of this observation with respect to recent hydrogen and helium atom attosecond photoionization experiments are discussed. The vanishing or small flight time does not contradict the finite time measured in Larmor clock experiments, where the tunnelling particle affects an external degree of freedom whose dynamics induced by the tunnelling may be interpreted in terms of a time scale. Flight times are also relevant to quantum reflection where coherences due to resonance scattering are not well accounted for by Wigner's phase time delay.
Using the time parameter in the time-dependent Schr\"odinger equation, we study the time of flight for a particle tunneling through a square barrier potential. Comparing the mean and variance of the energy and the flight time for transmitted and reflected particles, using both density and flux distributions, we find that, when accounting for momentum filtering, the suitably normalized transmitted and reflected distributions are identical in both the density and flux cases. In contrast to previous studies, we demonstrate that these results do not imply a vanishing tunneling time, but rather that the time it takes to tunnel through a square barrier is precisely given by the reflected phase time. For wide barriers, this becomes independent of the barrier width, as predicted independently by MacColl and Hartman. We show that these conclusions can be reached using a variety of arguments, including purely quantum mechanical ones. Analysis of the shapes of the distributions under consideration reveals that wave-packet reshaping is not an explanation for the MacColl-Hartman effect. The results presented here have direct implications for understanding recent experimental results in the study of the barrier crossing of rubidium atoms. The finite width of an incident wave packet significantly ``masks'' the tunneling time, and induces substantial asymmetry between the flight times of transmitted and reflected atoms.
The quantum phenomenon of above barrier reflection is investigated from a time-dependent perspective using Gaussian wavepackets. The transition path time distribution, which in principle is experimentally measurable, is used to study the mean flight times ⟨t⟩R and ⟨t⟩T associated with the reflection and the transmission over the barrier paying special attention to their dependence on the width of the barrier. Both flight times, and their difference Δt, exhibit two distinct regimes depending on the ratio of the spatial width of the incident wavepacket and the length of the barrier. When the ratio is larger than unity, the reflection and transmission dynamics are coherent and dominated by the resonances above the barrier. The flight times ⟨t⟩R/T and the flight time difference Δt oscillate as a function of the barrier width (almost in phase with the transmission probability). These oscillations reflect a momentum filtering effect related to the coherent superposition of the reflected and transmitted waves. For a ratio less than unity, the barrier reflection and transmission dynamics are incoherent and the oscillations are absent. The barrier width which separates the coherent and incoherent regimes is identified analytically. The oscillatory structure of the time difference Δt as a function of the barrier width in the coherent regime is absent when considered in terms of the Wigner phase time delays for reflection and transmission. We conclude that the Wigner phase time does not correctly describe the temporal properties of above barrier reflection. We also find that the structure of the reflected and transmitted wavepackets depends on the coherence of the process. In the coherent regime, the wavepackets can have an overlapping peak structure, but the peaks are not fully resolved. In the incoherent regime, the wavepackets split in time into distinct separated Gaussian like waves, each one reflecting the number of times the wavepacket crosses the barrier region before exiting. A classical Wigner approximation, using classical trajectories which upon reaching an edge of the barrier are reflected or transmitted as if the edge was a step potential, is quantitative in the incoherent regime. The implications of the coherence observed on resonance reactive scattering are discussed.
In a previous paper [Park K, Poirier B, Parlant G, J Chem Phys129:194112, 2008], a synthetic quantum trajectory method (QTM) was successfully implemented for wave-packet dynamics in a one-dimensional (1D) symmetric Eckart barrier system, utilizing a "double-wavepacket" version of the bipolar decomposition, ψ = ψ++ ψ-= (ψ1++ ψ2+) + (ψ1-+ ψ2-), to avoid a technical difficulty involving negligible initial ψ-density. In this paper, we develop a new synthetic algorithm which overcomes this difficulty directly, utilizing the original "single-wavepacket" version of the bipolar decomposition, ψ =ψ++ ψ-, and also show that the initial propagation of ψ-is mainly governed by probability transfer from ψ+, rather than by the given initial conditions for ψ-. The new algorithm makes it possible to apply the synthetic bipolar QTM to asymptotically asymmetric as well as symmetric potential systems. Successful application results for both symmetric and asymmetric Eckart barrier systems in 1D are presented.
Various approaches have been used to calculate the quantum-mechanical tunneling time through potential barriers including the phase-delay method first introduced by Bohm and Wigner, Buttiker's analysis of the Larmor clock and its generalization, the dwell time of Smith, and numerical studies of wavepacket propagation through potential barriers among others. Most of those previous estimates have only dealt with the tunneling time through simple obstacles, including delta-potential scatterers and simple rectangular barriers under zero bias condition. Even for these simple cases, the agreement among the various estimates is far from being satisfactory. In this manuscript, the transmission line technique is employed to solve the time-dependent Schrodinger equation and an expression of the quantum-mechanical tunneling time is derived for an arbitrary potential profile under non zero bias condition. An exact analytical expression of the tunneling time through a rectangular barrier is derived and shown to be identical to the one obtained recently by Spiller et. al. using the Bohm's quantum potential approach. The tunneling time through resonant tunneling structures under zero bias is also calculated and is shown to be minimum at the quasi-boundstate energy. Finally, the quantum-mechanical tunneling time through the emitter-base junction of a typical heterojunction bipolar transistor is shown to be larger than its semiclassical counterpart.