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The Journal of Chemical Physics

The influence of classical resonances on quantum energy levels

B. Ramachandran, Kenneth G. Kay

Published Sep 1, 1993• 23 citations
Publisher

Abstract

In this paper, we examine the behavior of the quantum energy levels of a coupled oscillator system as the zero-order frequencies are varied to carry the corresponding classical system through a resonance. We find that the levels exhibit a pattern that is characteristic of the resonance. This pattern consists of clusters of levels, each containing a number of curves that run roughly parallel to one another and a number of curves that undergo pairwise narrowly avoided crossings. Adiabatic switching calculations show that the ‘‘parallel’’ curves are associated with states within the classical resonance region, while the narrowly avoiding curves are associated with states that are outside this region. It is further shown that the curves describing resonance states are formed from zero-order nonresonant curves by the overlap of many avoided crossings. This reorganization of multiply intersecting lines into parallel curves reflects the classical reorganization of phase space at a resonance.

DOI
10.1063/1.466164

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arXiv:cond-mat/0608483•Physical Review B•Sep 25, 2006•9 citations
In this paper, we examine the behavior of the quantum energy levels of a coupled oscillator system as the zero-order frequencies are varied to carry the corresponding classical system through a resonance. We find that the levels exhibit a pattern that is characteristic of the resonance. This pattern consists of clusters of levels, each containing a number of curves that run roughly parallel to one another and a number of curves that undergo pairwise narrowly avoided crossings. Adiabatic switching calculations show that the ‘‘parallel’’ curves are associated with states within the classical resonance region, while the narrowly avoiding curves are associated with states that are outside this region. It is further shown that the curves describing resonance states are formed from zero-order nonresonant curves by the overlap of many avoided crossings. This reorganization of multiply intersecting lines into parallel curves reflects the classical reorganization of phase space at a resonance.
For a polynomial potential with resonant fundamental frequencies (1:2 and 1:3 resonances), quantum avoided crossings can occur when quantum eigenvalues are plotted versus a parameter in the Hamiltonian. In the present paper, primitive (EBK) semiclassical behavior at the quantum avoided crossing is reinvestigated, using the exact analytical calculation of the action integrals, which was devised recently [Chem. Phys. 185, 263 (1994)] for an approximate resonance Hamiltonian that can be deduced from the exact polynomial Hamiltonian by low order perturbation theory. The previously reported behavior, that is semiclassical levels passing through the intersection instead of avoiding each other, is shown to happen if there exist two superimposed branches in the plot of the second action integral ℐ2 as a function of the energy. These results are interpreted in terms of semiclassical diabatic basis and of quantum dynamical tunneling. In contrast, if the semiclassical system enters the (anti)crossing region with semiclassical quantum numbers ℐ2 which do not lie on superimposed branches of the plot, it is shown that at least one, and possibly two, level(s) must cross the separatrix, that is pass from the inside to the outside of the resonance region (or conversely) in order to adapt to the quantum avoided crossing. This causes (i) corresponding semiclassical quantum number ℐ2 to change (ii) the close correspondence between quantum and semiclassical mechanics to break down.
Abstract We study the Bohmian trajectories of a perturbed two-dimensional quantum harmonic oscillator and examine how avoided crossings in the quantum energy spectrum influence their dynamical behaviour both in non-resonant and resonant cases. Using superpositions of a finite number of eigenstates of the perturbed Hamiltonian, we show that avoided crossings strongly enhance the prevalence of chaotic trajectories within the Born-rule distribution. The use of eigenstates of the full Hamiltonian allows ordered Bohmian trajectories to persist, in contrast to constructions based on unperturbed states. We further compare the Bohmian behaviour with the corresponding classical dynamics at comparable energies, identifying parameter regimes in which the two descriptions exhibit markedly different sensitivity to perturbations.
Calculations are made to determine the response (power absorbed, magnetization, etc.) of a multilevel quantum system under the influence of any number of classically described driving fields (well defined in amplitude and phase). A nonperturbative theory is developed to account for those fields that are in resonance with the system. The nonresonant effects, such as virtual energy shifts, are included in the theory. We limit ourselves to a discussion of quantum systems that are in weak contact with a thermal reservoir. The procedure is the following A projection-operator formalism is developed which separates the density matrix of a system into two parts. One part is related to those portions of the driving fields that interact quite strongly with the system. The other part is the nonresonant or weakly interacting portion. An exact equation of motion, which includes the effects of the nonresonant part, is derived for the strongly interacting part of the density matrix. It is then shown that when relaxation can be represented by phenomenological decay constants, a unitary transformation can be found which reduces the equation of motion for the strongly interacting part of the density matrix so that an exact solution is possible. This solution is shown to give the major effects of the driving fields and can be used as the zeroth-order solution in a perturbation treatment of the whole density matrix. Frequency shifts such as the Bloch-Siegert shift and shifts due to couplings between the levels of interest (resonance levels) and other levels (nonresonance levels) all arise in the same natural way in our treatment. Our results in many instances are the extensions of the well-known results for a two-level quantum-mechanical systemm to an NNN-level one, and include resonant multiple quantum effects. As an example, a straightforward application of the method is carried out in order to compute the shifts in the resonance frequencies of a four-level system, driven by two oscillating fields connecting three of the levels, due to the counter-rotating components of the driving fields and the presence of the fourth level, which is not coupled to the other levels by the driving fields.
We outline a rather extraordinary series of similarities between classical and quantal behavior in the limit of adiabatic time changes. These include the power laws for the goodness of the respective invariants for isolated eigenstates and invariant tori for integrable systems, the nature of the breakdown of the invariances—level crossing in quantum systems and the role of ever present non-linear resonances is examined in the case of generically non-integrable classical dynamics—and the perhaps surprising relationship for fully chaotic systems where sufficiently slow switching in either classical or quantal systems precisely preserves the number of energy levels up to a given energy. For suitably small values of Planck's constant these similarities yield clear examples of the Bohr correspondence principle linking classical and quantum mechanics; for larger values the details in the classical picture are quenched in the quantum.
Bifurcations take place in molecular Hamiltonian nonlinear systems as the excitation energy increases, this leading to the appearance of different classical resonances. In this paper, we study the quantum manifestations of these classical resonances in the isomerizing system CN-Li⇆\leftrightarrows⇆Li-CN. By using a correlation diagram of eigenenergies versus Planck constant, we show the existence of different series of avoided crossings, leading to the corresponding series of quantum resonances, which represent the quantum manifestations of the classical resonances. Moreover, the extrapolation of these series to ℏ=0\hbar=0ℏ=0 unveils the correspondence between the bifurcation energy of classical resonances and the energy of the series of quantum resonances in the semiclassical limit ℏ→0\hbar\to0ℏ→0. Additionally, in order to obtain analytical expressions for our results, a semiclassical theory is developed.
The time-dependent behavior of a two-level system interacting with a quantum oscillator system is analyzed in the case of a coupling larger than both the energy separation between the two levels and the energy of the quantum oscillator ($\ensuremath{\Omega}<\ensuremath{\omega}<\ensuremath{\lambda}$, where $\ensuremath{\Omega}$ is the frequency of the transition between the two levels, $\ensuremath{\omega}$ is the frequency of the oscillator, and $\ensuremath{\lambda}$ is the coupling between the two-level system and the oscillator). Our calculations show that the amplitude of the expectation value of the oscillator coordinate decreases as the two-level system undergoes the transition from one level to the other, while the transfer probability between the levels is staircaselike. This behavior is explained by the interplay between the adiabatic and nonadiabatic regimes encountered during the dynamics with the system acting as a quantum counterpart of the Landau-Zener model. The transition between the two levels occurs as long as the expectation value of the oscillator coordinate is driven close to zero. On the contrary, if the initial conditions are set such that the expectation values of the oscillator coordinate are far from zero, the system will remain locked on one level.