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Physical review. B, Condensed matter

Accurate direct determination of effective-range expansion parameters for several central potentials

G. Gutiérrez, MANUEL DE LLANO, William C. Stwalley

Published May 1, 1984• 36 citations
Publisher

Abstract

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 $^{3}\mathrm{He}$ and $^{4}\mathrm{He}$, as well as for the Kolos-Wolniewicz potential between hydrogen isotopes.

DOI
10.1103/physrevb.29.5211

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•Jan 1, 2012•4 citations
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.
Accurate scattering lengths and effective ranges for hydrogen atomic collisions are determined from effective range theory. The precise ab initio b3Σ+u potential energy curve values of H2 calculated by Kolos and Wolniewicz and C6, C8, C10 long-range expansion coefficients are used in obtaining accurate representation of the two-body interaction potential. The s-wave scattering length obtained for this potential (A =1/33455 ao) is used to calculate the zero temperature energy as a function of density of electron spin-polarized ("spin-aligned") atomic hydrogen (H+) using previous many-body perturbation theory results for bosons. Neglecting small potential shape dependent terms, one obtains E/N (energy per particle ) as a function of density, which may be compared with similar results obtained from Monte-Carlo or variational calculations. The scattering lengths and effective ranges for the other hydrogen isotopic systems are also presented. It is shown that the first bound state for the b3Σ+u potential (within the Born-Oppenheimer approximation) only exists for a hypothetical isotopic species with mass larger than a value m = 3.258176 g/mole (where the scattering length becomes infinite). In terms of the quantum parameter, η ≡ [MATH]2/ (2µεσ2), two-body binding occurs in the b3Σ+u potential only for η < 0.17094. The second order liquid-to-gas transition (corresponding to the onset of infinite-body binding) occurs at the accurately determined critical value of the quantum parameter ηCB = 0.43891. This corresponds to zero scattering length.
The two-body scattering length a for 4He{}^{4}\mathrm{He}4He atoms is much larger than their effective range rs.{r}_{s}.rs​. As a consequence, low-energy few-body observables have universal characteristics that are independent of the interaction potential. Universality implies that, up to corrections suppressed by rs/a,{r}_{s}/a,rs​/a, all low-energy three-body observables are determined by a and a three-body parameter ${\ensuremath{\Lambda}}_{*}.$ We give simple expressions in terms of a and ${\ensuremath{\Lambda}}_{*}$ for the trimer binding-energy equation, the atom-dimer scattering phase shifts, and the rate for three-body recombination at threshold. We determine ${\ensuremath{\Lambda}}_{*}$ for several 4He{}^{4}\mathrm{He}4He potentials from the calculated binding energy of the excited state of the trimer and use it to obtain the universality predictions for the other low-energy observables. We also use the calculated values for one potential to estimate the effective range corrections for the other potentials.
Abstract The textbook effective-range expansion of scattering theory is useful in the analysis of low-energy scattering phenomenology when the scattering length ∣ a ∣ is much larger than the range R of the scattering potential: ∣ a ∣ ≫ R . Nevertheless, the same has been used for systems where the scattering length is much smaller than the range of the potential. We suggest and numerically study an effective-range expansion for ∣ a ∣ ≪ R as well as improved two-parameter effective-range expansions for the cases ∣ a ∣ > R and ∣ a ∣ < R . The improved effective-range expansions for ∣ a ∣ > R and ∣ a ∣ < R reduce to the expansions for ∣ a ∣ / R ≫ 1 and ∣ a ∣ / R ≪ 1 , respectively, in appropriate limits.
The interaction between atoms behaves as $\ensuremath{-}\ensuremath{\alpha}{/r}^{n}$ at large distances and, owing to the large reduced mass \ensuremath{\mu} of the collision pair, allows a semiclassical treatment within the potential well. As a result, the low-energy scattering is governed by two large parameters: the asymptotic parameter $\ensuremath{\gamma}=\sqrt{2\ensuremath{\mu}\ensuremath{\alpha}}/\ensuremath{\Elzxh}\ensuremath{\gg}{a}_{0}^{(n\ensuremath{-}2)/2}$ (a0{a}_{0}a0​ is the Bohr radius) and the semiclassical zero-energy phase $\ensuremath{\Phi}\ensuremath{\gg}1.$ In our previous work [Phys. Rev. A 48, 546 (1993)] we obtained an analytical expression for the scattering length a,a,a, which showed that it has 75% preference for positive values for n=6,n=6,n=6, characteristic of collisions between ground-state neutral atoms. In this paper we calculate the effective range and show that it is a function of a,a,a, ${r}_{e}{=F}_{n}\ensuremath{-}{G}_{n}{/a+H}_{n}{/a}^{2},$ where Fn,{F}_{n},Fn​, Gn,{G}_{n},Gn​, and Hn{H}_{n}Hn​ depend only on \ensuremath{\gamma}. Thus, we know the sss-phase shift at low momenta $k\ensuremath{\ll}{\ensuremath{\gamma}}^{\ensuremath{-}2/(n\ensuremath{-}2)}$ from the expansion $k\mathrm{cot}{\ensuremath{\delta}}_{0}\ensuremath{\simeq}\ensuremath{-}1/a+\frac{1}{2}{r}_{e}{k}^{2}.$ At $k\ensuremath{\gg}{\ensuremath{\gamma}}^{\ensuremath{-}2/(n\ensuremath{-}2)}$ the phase shift is obtained semiclassically as ${\ensuremath{\delta}}_{0}=\ensuremath{\Phi}+\ensuremath{\pi}/4\ensuremath{-}{I}_{n}{\ensuremath{\gamma}}^{2/n}{k}^{(n\ensuremath{-}2)/n},$ where ${I}_{n}=[n/(n\ensuremath{-}2)]\ensuremath{\Gamma}((n\ensuremath{-}1)/n)\ensuremath{\Gamma}((n+2)/2n)/\sqrt{\ensuremath{\pi}}.$ Therefore, \ensuremath{\gamma} and \ensuremath{\Phi} determine the sss-wave atomic scattering in a wide range of momenta, as well as the positions of upper bound states of the diatomic molecule.