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The Journal of Chemical Physics

A note on vibrational perturbation theory for tunneling splitting in a symmetric double well potential

Eli Pollak

Published Jul 15, 2024• 4 citations
Publisher

Abstract

The modified version of second and fourth order vibrational perturbation theory, whereby the Euclidean action for tunneling is computed on the inverted potential at a shifted energy that is ℏ2 dependent, is applied to a symmetric double well quartic potential. The mean energies of the doublets in each well are also computed using vibrational perturbation theory. Results show that the modified vibrational perturbation theory significantly improves the estimates of tunneling splitting energies both for the ground state and for excited state doublets.

DOI
10.1063/5.0220517

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The modified version of second and fourth order vibrational perturbation theory, whereby the Euclidean action for tunneling is computed on the inverted potential at a shifted energy that is ℏ2 dependent, is applied to a symmetric double well quartic potential. The mean energies of the doublets in each well are also computed using vibrational perturbation theory. Results show that the modified vibrational perturbation theory significantly improves the estimates of tunneling splitting energies both for the ground state and for excited state doublets.
The accuracy of the WKB approximation when predicting the energy splitting of bound states in a double well potential is the main subject of this paper. The splitting of almost degenerate energy levels below the top of the barrier results from the tunneling and is thus supposed to be exponentially small. By using the standard WKB quantization we deduce an analytical formula for the energy splitting, which is the usual Landau formula with additional quantum corrections. We also examine the accuracy of our and Landau formula numerically for the case of the symmetric double well quartic potential.
An improved variational path integral approach is developed and applied to the quantum double-well potential, in which part of the quartic term of the potential is included in the trial action. The expression of the effective classical potential (ECP) under a non-Gaussian expectation is obtained. Here the frequency and fourth-order derivative of the potential are treated as two variational parameters, determined by the minimization of the ECP at each point. We calculate the ECP, the free energy and the level splitting of a symmetrical double-well potential. It is shown that the present results are better than those of the Feynman–Kleinert Gaussian variational method.
In this paper we show how it is possible to discuss in the language of functional integrals the problem of the symmetric double well with a small perturbation, in the semiclassical limit. This problem has been previously treated by means of a completely different approach, based on the theory of small random perturbations of dynamical systems. We recover all known results concerning the wave function and the energy splitting of the two lowest lying states, and we give an explicit expression for the prefactor of the exponential asymptotic term in the energy splitting.
, 042116 (2017)] is applied to calculate tunneling splittings for arbitrary vibrational states of model two-dimensional double-well systems. Cases in which the classical dynamics for the wells is chaotic, mixed, and regular are considered. A perturbative treatment, based on the condition of small tunneling amplitudes, is found to be sufficiently accurate for the cases studied and is applied for most of the calculations. Treatments that approximate certain imaginary-time trajectories in the classically forbidden region by linearization about a variety of judiciously selected reference trajectories yield good results for all systems treated. These calculations can be greatly simplified by approximating all imaginary-time trajectories as linearizations about a single reference trajectory. A simple way to determine optimal reference trajectories for this purpose is presented. It is found that their use yields splittings of satisfactory accuracy for the cases studied.