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Physical Review A

Computation of the scattering length and effective range in molecular physics

M. Marinescu

Published Oct 1, 1994• 37 citations
Publisher

Abstract

A simple and easily implemented highly accurate method to compute the scattering length and effective range for a diatomic potential is presented. It combines the numerical solution for small internuclear distances R with analytical corrections for large R. The method provides upper and lower limits to the exact values, to any desired precision. A numerical example and discussion are given for the case of the Cs-Cs ground-state interaction.

DOI
10.1103/physreva.50.3177

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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.

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Long-range states of diatomic molecules have average values of internuclear separations $\ensuremath{\langle}R\ensuremath{\rangle}$ at least one order of magnitude larger than the equilibrium value of $R$. For example, the helium dimer ${{}^{4}\mathrm{He}}_{2}$ has a single bound state with $\ensuremath{\langle}R\ensuremath{\rangle}$ of about 50 \AA{}. We show that the properties of these states, such as $\ensuremath{\langle}R\ensuremath{\rangle}$, the dissociation energy, or the $s$-wave scattering length, can be related by simple, yet very accurate, formulas if a potential-energy curve is known. By examining a range of ab initio and empirical helium dimer potentials as well as scaling these potentials, we found that the formulas remain accurate, even if very approximate potentials were used. In addition to ${{}^{4}\mathrm{He}}_{2}$, we present results for ${{}^{9}\mathrm{Be}}_{2},\phantom{\rule{0.28em}{0ex}}{{}^{20}\mathrm{Ne}}_{2}$, and KRb.

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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.

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Analytical calculation of cold-atom scattering

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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 $\ensuremath{\gamma}=\sqrt{2\ensuremath{\mu}\ensuremath{\alpha}}/\ensuremath{\Elzxh}\ensuremath{\gg}{a}_{0}^{(n\ensuremath{-}2)/2}$ (${a}_{0}$ 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 $a,$ which showed that it has 75% preference for positive values for $n=6,$ characteristic of collisions between ground-state neutral atoms. In this paper we calculate the effective range and show that it is a function of $a,$ ${r}_{e}{=F}_{n}\ensuremath{-}{G}_{n}{/a+H}_{n}{/a}^{2},$ where ${F}_{n},$ ${G}_{n},$ and ${H}_{n}$ depend only on \ensuremath{\gamma}. Thus, we know the $s$-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 $s$-wave atomic scattering in a wide range of momenta, as well as the positions of upper bound states of the diatomic molecule.

Physical Review A•Mar 1, 1999•180 citations
A simple and easily implemented highly accurate method to compute the scattering length and effective range for a diatomic potential is presented. It combines the numerical solution for small internuclear distances R with analytical corrections for large R. The method provides upper and lower limits to the exact values, to any desired precision. A numerical example and discussion are given for the case of the Cs-Cs ground-state interaction.
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.
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.
Long-range states of diatomic molecules have average values of internuclear separations $\ensuremath{\langle}R\ensuremath{\rangle}$ at least one order of magnitude larger than the equilibrium value of RRR. For example, the helium dimer 4He2{{}^{4}\mathrm{He}}_{2}4He2​ has a single bound state with $\ensuremath{\langle}R\ensuremath{\rangle}$ of about 50 \AA{}. We show that the properties of these states, such as $\ensuremath{\langle}R\ensuremath{\rangle}$, the dissociation energy, or the sss-wave scattering length, can be related by simple, yet very accurate, formulas if a potential-energy curve is known. By examining a range of ab initio and empirical helium dimer potentials as well as scaling these potentials, we found that the formulas remain accurate, even if very approximate potentials were used. In addition to 4He2{{}^{4}\mathrm{He}}_{2}4He2​, we present results for 9Be2,20Ne2{{}^{9}\mathrm{Be}}_{2},\phantom{\rule{0.28em}{0ex}}{{}^{20}\mathrm{Ne}}_{2}9Be2​,20Ne2​, and KRb.
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.