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International Journal of Quantum Chemistry

Semiempirical hyperspherical model for 4HeN clusters

LAWRENCE L. JUN. LOHR, S. M. Blinder

Published Oct 31, 2005• 0 citations
Publisher

Abstract

Abstract A semiempirical hyperspherical model for the ground states of low‐temperature helium clusters is proposed. Extension of the authors' delta function model for the helium dimer suggests an effective hyper‐radial Schrödinger equation with two empirical parameters. The parameters are fitted so as to reproduce the ground‐state energies and RMS interatomic distances in Blume and Greene's quantum Monte Carlo computations for 4HeN clusters with N = 3–10. The model can be extrapolated to N → ∞ to give a reasonable value for the binding energy per atom in a helium droplet. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006

DOI
10.1002/qua.20845

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Abstract A semiempirical hyperspherical model for the ground states of low‐temperature helium clusters is proposed. Extension of the authors' delta function model for the helium dimer suggests an effective hyper‐radial Schrödinger equation with two empirical parameters. The parameters are fitted so as to reproduce the ground‐state energies and RMS interatomic distances in Blume and Greene's quantum Monte Carlo computations for 4HeN clusters with N = 3–10. The model can be extrapolated to N → ∞ to give a reasonable value for the binding energy per atom in a helium droplet. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006
Abstract We have shown that a simple model based on pairwise deltafunction potentials can, with an appropriate choice of parameters, represent the general behavior of ultra‐low temperature helium dimers and trimers, including all possible isotopomers. The species 4He2, 4He3, and 4He23He are stable, with binding energies of approximately 1.3, 100, and 10 mK, respectively. An Efimov state for 4He23He is also predicted, bound by 2.4 mK. The remaining dimers and trimers, 4He 3He, 3He2, 4He 3He2, and 3He3, are evidently unstable. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem, 2001
In this paper, we investigate small clusters of helium atoms using the hyperspherical harmonic basis. We consider systems with A=2,3,4,5,6A=2,3,4,5,6A=2,3,4,5,6 atoms with an interparticle potential which does not present a strong repulsion at short distances. We use an attractive Gaussian potential that reproduces the values of the dimer binding energy, the atom-atom scattering length, and the effective range obtained with one of the widely used He-He interactions, the Aziz and Slaman potential, called LM2M2. In systems with more than two atoms, we consider a repulsive three-body force that, by construction, reproduces the trimer binding energy of the LM2M2 potential. With this model, consisting of the sum of a two- and three-body potential, we have calculated the spectrum of clusters formed by four, five, and six helium atoms. We have found that these systems present two bound states, one deep and one shallow, close to the threshold fixed by the energy of the $(A\ensuremath{-}1)$-atom system. Universal relations between the energies of the excited state of the AAA-atom system and the ground-state energy of the $(A\ensuremath{-}1)$-atom system are extracted, as well as the ratio between the ground state of the AAA-atom system and the ground-state energy of the trimer.
Abstract The helium dimer 4He2 has recently been detected, confirming earlier ab initio predictions of stability for a single bound state with binding energy of 1.310 mK. The predicted potential minimum is at 2.96 Å, with a radial distribution function peaking at 6.96 Å. We model this system using a Dirac bubble potential, which also admits just one bound j = 0 state. With the bubble located at 6.96 Å, an overlap of 0.9994 with the ab initio wave function is obtained. An average internuclear distance of 52.6 Å is calculated, in good agreement with the ab initio result. The root mean square deviation from the mean, 48.0 Å, indicates an enormous spread of the radial wave function. Also consistent with our model is the absence of bound states for the isotopic variants 3He4He and 3He2. Cross sections for helium‐helium scattering are also computed, using both a partial‐wave expansion and the Born approximation. General trends in the energy dependence of the total cross section are accounted for, in qualitative agreement with experimental results. © 1995 John Wiley & Sons, Inc.
Abstract To describe long-range behaviour of one particle removed from a few- or a many-body system, a hyperspherical cluster model has been developed. It has been applied to the ground and first excited states of helium drops with five, six, eight and ten atoms interacting via a two-body soft gaussian potential. Convergence of the hyperspherical cluster harmonics expansion is studied for binding energies, root-mean-squared radii and overlaps of the wave functions of two helium drops differing by one atom. It was shown that with increasing model space the functional form of such overlaps at large distances converges to the correct asymptotic behaviour. The asymptotic normalization coefficients that quantify the overlaps’ amplitudes in this region are calculated. It was also shown that in the first excited state one helium atom stays far apart from the rest forming a two-body molecule, or a halo. The probability of finding the halo atom in the classically-forbidden region of space depends on the definition of the latter and on the valence atom binding energy. The total norm of the overlap integrals, the spectroscopic factor, represents the number of partitions of a many-body state into a chosen state of the system with one particle removed. The spectroscopic factors have been calculated and their sum rules are discussed giving a further insight into the structure of helium drops.
Since the 4He^{4}\mathrm{He}4He dimer supports only one weakly bound state with an average interatomic distance much larger than the van der Waals length and no deeply bound states, 4HeN^{4}\mathrm{He}_{N}4HeN​ clusters with N>2N>2N>2 are a paradigmatic model system with which to explore foundational concepts such as large sss-wave scattering length universality, van der Waals universality, Efimov physics, and effective field theories. This work presents structural properties such as the pair and triple distribution functions, the hyper-radial density, the probability to find the NthN\mathrm{th}Nth particle at a given distance from the center of mass of the other $N\ensuremath{-}1$ atoms, and selected contacts. The kinetic energy release, which can be measured via Coulomb explosion in dedicated size-selected molecular beam experiments---at least for small NNN -- is also presented. The structural properties are determined for three different realistic $^{4}\mathrm{He}\ensuremath{-}^{4}\mathrm{He}$ interaction potentials and contrasted with those for an effective low-energy potential model from the literature that reproduces the energies of 4HeN^{4}\mathrm{He}_{N}4HeN​ clusters in the ground state for N=2N=2N=2 to $N=\ensuremath{\infty}$ at the $\ensuremath{\gtrsim}$95% level with just four input parameters. The study is extended to unitarity (infinite sss-wave scattering length) by artificially weakening the interaction potentials. In addition to contributing to the characterization of small bosonic helium quantum droplets, our study provides insights into the effective low-energy theory's predictability of various structural properties.
We report results for the ground-state energy and structural properties of small (4)He-T↓ clusters consisting of up to four T↓ and eight (4)He atoms. These results have been obtained using very well-known (4)He-(4)He and T↓- T↓ interaction potentials and several models for the (4)He- T↓ interatomic potential. All the calculations have been performed with variational and diffusion Monte Carlo methods. It takes at least three atoms to form a mixed bound state. In particular, for small clusters the binding energies are significantly affected by the precise form of the (4)He- T↓ interatomic potential but the stability limits remain unchanged. The only exception is the (4)He(2)T↓ trimer whose stability in the case of the weakest (4)He- T↓ interaction potential is uncertain while it seems stable for other potentials. The mixed trimer (4)He(T↓)(2), a candidate for the Borromean state, is not bound. All other studied clusters are stable. Some of the weakest bound clusters can be classified as quantum halo as a consequence of having high probability of being in a classically forbidden region.