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Scattering length for Lennard-Jones potentials

F. J. Gómez, J. Sesma

Published Jan 1, 2012• 4 citations
OpenAlex

Abstract

We present an exact procedure that allows one to calculate the scattering length for any potential expressed as an algebraic sum of inverse powers of the inter-atomic distance. We apply it to (12, s) Lennard-Jones potentials, with different values of s. The procedure is suitable for a very precise determination of the intensities of the potential corresponding to zeros or poles of the scattering length.

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Rapid, accurate calculation of the s-wave scattering length

Vladimir V. Meshkov, A. V. Stolyarov, Robert J. Le Roy

Transformation of the conventional radial Schrödinger equation defined on the interval r ∈ [0, ∞) into an equivalent form defined on the finite domain y(r) ∈ [a, b] allows the s-wave scattering length a(s) to be exactly expressed in terms of a logarithmic derivative of the transformed wave function φ(y) at the outer boundary point y = b, which corresponds to r = ∞. In particular, for an arbitrary interaction potential that dies off as fast as 1/r(n) for n ≥ 4, the modified wave function φ(y) obtained by using the two-parameter mapping function r(y; ̄r,β) = ̄r[1 + 1/β tan(πy/2)] has no singularities, and a(s) = ̄r[1 + 2/πβ 1/φ(1) dφ(1)/dy]. For a well bound potential with equilibrium distance r(e), the optimal mapping parameters are ̄r ≈ r(e) and β ≈ n/2 - 1. An outward integration procedure based on Johnson's log-derivative algorithm [J. Comp. Phys. 13, 445 (1973)] combined with a Richardson extrapolation procedure is shown to readily yield high precision a(s)-values both for model Lennard-Jones (2n, n) potentials and for realistic published potentials for the Xe-e(-), Cs(2)(aΣ(u)(+)(3)), and (3, 4)He(2)(XΣ(g)(+)(1)) systems. Use of this same transformed Schrödinger equation was previously shown [V. V. Meshkov et al., Phys. Rev. A 78, 052510 (2008)] to ensure the efficient calculation of all bound levels supported by a potential, including those lying extremely close to dissociation.

arXiv:1109.6522•The Journal of Chemical Physics•Oct 20, 2011•27 citations
We present an exact procedure that allows one to calculate the scattering length for any potential expressed as an algebraic sum of inverse powers of the inter-atomic distance. We apply it to (12, s) Lennard-Jones potentials, with different values of s. The procedure is suitable for a very precise determination of the intensities of the potential corresponding to zeros or poles of the scattering length.
We describe a method for evaluating analytical long-range contributions to scattering lengths for some potentials used in atomic physics. We assume that an interaction potential between colliding particles consists of two parts. The form of a short-range component, vanishing beyond some distance from the origin (a core radius), need not be given. Instead, we assume that a set of short-range scattering lengths due to that part of the interaction is known. A long-range tail of the potential is chosen to be an inverse power potential, a superposition of two inverse power potentials with suitably chosen exponents or the Lent potential. For these three classes of long-range interactions a radial Schrodinger equation at zero energy may be solved analytically with solutions expressed in terms of the Bessel, Whittaker and Legendre functions, respectively. We utilize this fact and derive exact analytical formulae for the scattering lengths. The expressions depend on the short-range scattering lengths, the core radius and parameters characterizing the long-range part of the interaction. Cases when the long-range potential (or its part) may be treated as a perturbation are also discussed and formulae for scattering lengths linear in strengths of the perturbing potentials are given. It is shown that for some combination of the orbital angular momentum quantum number and an exponent of the leading term of the potential the derived formulae, exact or approximate, take very simple forms and contain only polynomial and trigonometric functions. The expressions obtained in this paper are applicable to scattering of charged particles by neutral targets and to collisions between neutrals. The results are illustrated by accelerating convergence of scattering lengths computed for e - -Xe and Cs-Cs systems.
Instead of calculating phase shifts at small scattering energies for a given two-body central potential and from these deduce by extrapolation to zero energy the associated scattering length and effective range, we write those parameters as integrals which are evaluated numerically to high accuracy for the Lennard-Jones and Aziz et al. interatomic potentials for both 3He^{3}\mathrm{He}3He and 4He^{4}\mathrm{He}4He, as well as for the Kolos-Wolniewicz potential between hydrogen isotopes.
Scattering processes are a fundamental way of experimentally probing distributions and properties of systems in several areas of physics. Considering two-body scattering at low energies, when the de Broglie wavelength is larger than the range of the potential, partial waves with high angular momentum are typically unimportant. The dominant contribution comes from l=0l=0l=0 partial waves, commonly known as sss-wave scattering. This situation is very relevant in atomic physics, e.g. cold atomic gases, and nuclear physics, e.g. nuclear structure and matter. This manuscript is intended as a pedagogical introduction to the topic while covering a numerical approach to compute the desired quantities. We introduce low-energy scattering with particular attention to the concepts of scattering length and effective range. These two quantities appear in the effective-range approximation, which universally describes low-energy processes. We outline a numerical procedure for calculating the scattering length and effective range of spherically symmetric two-body potentials. As examples, we apply the method to the spherical well, modified Pöschl-Teller, Gaussian, and Lennard-Jones potentials. We hope to provide the tools so students can implement similar calculations and extend them to other potentials.
Transformation of the conventional radial Schrödinger equation defined on the interval r ∈ [0, ∞) into an equivalent form defined on the finite domain y(r) ∈ [a, b] allows the s-wave scattering length a(s) to be exactly expressed in terms of a logarithmic derivative of the transformed wave function φ(y) at the outer boundary point y = b, which corresponds to r = ∞. In particular, for an arbitrary interaction potential that dies off as fast as 1/r(n) for n ≥ 4, the modified wave function φ(y) obtained by using the two-parameter mapping function r(y; ̄r,β) = ̄r[1 + 1/β tan(πy/2)] has no singularities, and a(s) = ̄r[1 + 2/πβ 1/φ(1) dφ(1)/dy]. For a well bound potential with equilibrium distance r(e), the optimal mapping parameters are ̄r ≈ r(e) and β ≈ n/2 - 1. An outward integration procedure based on Johnson's log-derivative algorithm [J. Comp. Phys. 13, 445 (1973)] combined with a Richardson extrapolation procedure is shown to readily yield high precision a(s)-values both for model Lennard-Jones (2n, n) potentials and for realistic published potentials for the Xe-e(-), Cs(2)(aΣ(u)(+)(3)), and (3, 4)He(2)(XΣ(g)(+)(1)) systems. Use of this same transformed Schrödinger equation was previously shown [V. V. Meshkov et al., Phys. Rev. A 78, 052510 (2008)] to ensure the efficient calculation of all bound levels supported by a potential, including those lying extremely close to dissociation.