Challenges
Datasets
Workspaces
Papers
Discussions
Leaderboard
Log inSign up
Challenges
Datasets
Workspaces
Papers
Discussions
Leaderboard
Blog
Job Board
Q3AS

© 2026 Aqora Quantum S.A.S.

TermsPrivacyLegal Notice

arXiv:1607.05872 · Journal of Physics B Atomic Molecular and Optical Physics

Elusive structure of helium trimers

Petar Stipanović, Leandra Vranješ Markić, Jordi Boronat

Published Aug 23, 2016• 19 citations
arXivHTMLPDF

Abstract

Abstract Over the years many He–He interaction potentials have been developed, some very sophisticated, including various corrections beyond the Born–Oppenheimer approximation. Most of them were used to predict properties of helium dimers and trimers, examples of exotic quantum states, whose experimental study proved to be very challenging. Recently, detailed structural properties of helium trimers were measured for the first time, allowing a comparison with theoretical predictions and possibly enabling the evaluation of different interaction potentials. The comparisons already made included adjusting the maxima of both theoretical and experimental correlation functions to one, so the overall agreement between theory and experiment appeared satisfactory. However, no attempt was made to evaluate the quality of the interaction potentials used in the calculations. In this work, we calculate the experimentally measured correlation functions using both new and old potentials, compare them with experimental data and rank the potentials. We use diffusion Monte Carlo simulations at T = 0, which give within statistical noise exact results of the ground state properties. All models predict both trimers 4 He 3 and 4 He He to be in a quantum halo state.

DOI
10.1088/0953-4075/49/18/185101

Related papers

Quantum Halo States in Helium Tetramers

Petar Stipanović, Leandra Vranješ Markić, Jordi Boronat

The universality of quantum halo states enables a comparison of systems from different fields of physics, as demonstrated in two- and three-body clusters. In the present work, we studied weakly bound helium tetramers in order to test whether some of these four-body realistic systems qualify as halos. Their ground-state binding energies and structural properties were thoroughly estimated using the diffusion Monte Carlo method with pure estimators. Helium tetramer properties proved to be less sensitive on the potential model than previously evaluated trimer properties. We predict the existence of realistic four-body halo 4 He 2 3 He 2, whereas 4 He 4 and 4 He 3 3 He are close to the border and thus can be used as prototypes of quasi-halo systems. Our results could be tested by the experimental determination of the tetramers’ structural properties using a setup similar to the one developed for the study of helium trimers.

The Journal of Physical Chemistry A•Dec 15, 2016•7 citations

Structure and energetics of small helium clusters: Quantum simulations using a recent perturbational pair potential

Marius Lewerenz

Abstract Small helium clusters Hen (n = 2, 3, ... , 10) in molecular beams produced by supersonic expansion of gaseous helium have been observed in several different experiments. Among these clusters the dimer, which has a single very slightly bound state, and the trimer, which could have many bound states, have especially unusual properties which QMC calculations can explain in detail. In this paper, diffusion QMC calculations were used to determine ground state properties for clusters (n = 2, ... , 10) using two accurate, but slightly different pairwise-additive potential energy expressions, a perturbation-based potential by Tang et al.a and an empirical potential (HFD-B) proposed by Aziz et al.b Trial functions for importance sampling were based on those determined earlier by Rick et alc. Expectation values and probability distributions were determined by the descendent-weighting technique to give results independent of the trial functions. As expected, a single bound state of the dimer was found, and its average internuclear distance was predicted to be 51.5 A. Energies for clusters with n = 2, 7 with the HFD-B potential were in good agreement with those of earlier calculations. Comparisons of the results for the two different potential energy expressions showed energies differing by a few percent. Tests of possible nonadditive interactions showed these to be far less important in their effects on predicted energies.

•Jun 18, 2007•3 citations

Structure and energetics of small helium clusters: Quantum simulations using a recent perturbational pair potential

Marius Lewerenz

We report accurate ground state energies and structural properties for small clusters of 4He computed with the diffusion quantum Monte Carlo (DMC) method combined with high quality trial wave functions and using the recent analytical pair potential of Tang, Toennies, and Yiu [Phys. Rev. Lett. 74, 1546 (1995)]. Calculations based on the older HFD-B(He) potential are reported for comparison. The clusters are found to be extremely floppy and to be characterized by very diffuse wave functions. The DMC results for 4He2 and 4He3 are in excellent agreement with other calculations using conventional methods. 4He3 is found to have a noticeable contribution from nearly linear geometries. The internal structure of the clusters is described by a three particle correlation function which reveals a significantly non-spherical internal cluster structure. The energies for all cluster sizes are found to be slightly higher than those obtained with the HFD-B(He) pair potential. Exploratory calculations on the helium trimer indicate that the effects of three body interactions do not exceed the uncertainty margin provided by different state of the art pair potentials.

The Journal of Chemical Physics•Mar 15, 1997•134 citations

The interaction potential of a symmetric helium trimer

Aniket Bhattacharya, James B. Anderson

The interaction potential of three helium atoms in symmetric linear configurations is calculated under the Born–Oppenheimer approximation using an ‘‘exact’’ Green’s function quantum Monte Carlo method. The results are compared with those of ‘‘exact’’ quantum Monte Carlo calculations for the helium dimer and the Axilrod–Teller triple-dipole energy expression. For nearest neighbor separations of 5.6 bohrs, the equilibrium distance for a helium dimer, the corresponding trimer energy is −21.5±1.9 K, compared to −22.3±0.2 K, calculated for pairwise additive behavior. For all internuclear separations in the neighborhood of the van der Waals well (∼5.6 bohrs), the nonadditive contribution is found to be very small.

The Journal of Chemical Physics•Jun 15, 1994•19 citations

Ground-state properties of weakly bound helium-alkali trimers

Petar Stipanović, Leandra Vranješ Markić, Darko Zarić +1 more

Weakly bound triatomic molecules consisting of two helium atoms and one alkali metal atom are studied by means of the diffusion Monte Carlo method. We determined the stability of 4He2A, 4He3HeA, and 3He2A, where A is one of the alkali atoms Li, Na, K, Rb, or Cs. Some of the trimers with 3He are predicted to be self-bound for the first time, but this is observed to be dependent on the He–A interaction potential model. In addition to the ground-state energy of the trimers, we determined their density, radial, and angular distributions. Many of them are spatially very extended, which qualifies them as quantum halo states.

The Journal of Chemical Physics•Jan 4, 2017•8 citations

The Structure of the Asymmetric Helium Trimer3He4He2

Dario Bressanini

Despite their apparent simplicity, the properties of the two helium trimers, (4)He3 and (3)He(4)He2, are still not completely understood. In particular, the existence of a bound state of the asymmetric trimer (3)He(4)He2 was established many years ago, using different theoretical approaches, and later it was experimentally detected. However its structural properties have not been thoroughly investigated so far, probably because an accurate theoretical description of this very weakly bound system is computationally quite demanding. In this work we give for the first time an accurate and complete theoretical description of the geometrical structure of this fragile system using quantum Monte Carlo techniques employing the TTY potential and compare its properties with those of (4)He2 and (4)He3. We compute average values of distances and angles, along with the angle-angle distribution function: a two-dimensional probability distribution well suited to discuss the shape of a trimer. Our analysis shows that the lighter isotope is very diffuse and can be found at large distances from the other two atoms, but also close to the center of mass of the system in nearly linear configurations. For this system the concept of "equilibrium structure" is meaningless and all kinds of three-atom configurations must be taken into account in its description.

The Journal of Physical Chemistry A•May 14, 2014•8 citations
Abstract Over the years many He–He interaction potentials have been developed, some very sophisticated, including various corrections beyond the Born–Oppenheimer approximation. Most of them were used to predict properties of helium dimers and trimers, examples of exotic quantum states, whose experimental study proved to be very challenging. Recently, detailed structural properties of helium trimers were measured for the first time, allowing a comparison with theoretical predictions and possibly enabling the evaluation of different interaction potentials. The comparisons already made included adjusting the maxima of both theoretical and experimental correlation functions to one, so the overall agreement between theory and experiment appeared satisfactory. However, no attempt was made to evaluate the quality of the interaction potentials used in the calculations. In this work, we calculate the experimentally measured correlation functions using both new and old potentials, compare them with experimental data and rank the potentials. We use diffusion Monte Carlo simulations at T = 0, which give within statistical noise exact results of the ground state properties. All models predict both trimers 4 He 3 and 4 He He to be in a quantum halo state.
The universality of quantum halo states enables a comparison of systems from different fields of physics, as demonstrated in two- and three-body clusters. In the present work, we studied weakly bound helium tetramers in order to test whether some of these four-body realistic systems qualify as halos. Their ground-state binding energies and structural properties were thoroughly estimated using the diffusion Monte Carlo method with pure estimators. Helium tetramer properties proved to be less sensitive on the potential model than previously evaluated trimer properties. We predict the existence of realistic four-body halo 4 He 2 3 He 2, whereas 4 He 4 and 4 He 3 3 He are close to the border and thus can be used as prototypes of quasi-halo systems. Our results could be tested by the experimental determination of the tetramers’ structural properties using a setup similar to the one developed for the study of helium trimers.
Abstract Small helium clusters Hen (n = 2, 3, ... , 10) in molecular beams produced by supersonic expansion of gaseous helium have been observed in several different experiments. Among these clusters the dimer, which has a single very slightly bound state, and the trimer, which could have many bound states, have especially unusual properties which QMC calculations can explain in detail. In this paper, diffusion QMC calculations were used to determine ground state properties for clusters (n = 2, ... , 10) using two accurate, but slightly different pairwise-additive potential energy expressions, a perturbation-based potential by Tang et al.a and an empirical potential (HFD-B) proposed by Aziz et al.b Trial functions for importance sampling were based on those determined earlier by Rick et alc. Expectation values and probability distributions were determined by the descendent-weighting technique to give results independent of the trial functions. As expected, a single bound state of the dimer was found, and its average internuclear distance was predicted to be 51.5 A. Energies for clusters with n = 2, 7 with the HFD-B potential were in good agreement with those of earlier calculations. Comparisons of the results for the two different potential energy expressions showed energies differing by a few percent. Tests of possible nonadditive interactions showed these to be far less important in their effects on predicted energies.
We report accurate ground state energies and structural properties for small clusters of 4He computed with the diffusion quantum Monte Carlo (DMC) method combined with high quality trial wave functions and using the recent analytical pair potential of Tang, Toennies, and Yiu [Phys. Rev. Lett. 74, 1546 (1995)]. Calculations based on the older HFD-B(He) potential are reported for comparison. The clusters are found to be extremely floppy and to be characterized by very diffuse wave functions. The DMC results for 4He2 and 4He3 are in excellent agreement with other calculations using conventional methods. 4He3 is found to have a noticeable contribution from nearly linear geometries. The internal structure of the clusters is described by a three particle correlation function which reveals a significantly non-spherical internal cluster structure. The energies for all cluster sizes are found to be slightly higher than those obtained with the HFD-B(He) pair potential. Exploratory calculations on the helium trimer indicate that the effects of three body interactions do not exceed the uncertainty margin provided by different state of the art pair potentials.
The interaction potential of three helium atoms in symmetric linear configurations is calculated under the Born–Oppenheimer approximation using an ‘‘exact’’ Green’s function quantum Monte Carlo method. The results are compared with those of ‘‘exact’’ quantum Monte Carlo calculations for the helium dimer and the Axilrod–Teller triple-dipole energy expression. For nearest neighbor separations of 5.6 bohrs, the equilibrium distance for a helium dimer, the corresponding trimer energy is −21.5±1.9 K, compared to −22.3±0.2 K, calculated for pairwise additive behavior. For all internuclear separations in the neighborhood of the van der Waals well (∼5.6 bohrs), the nonadditive contribution is found to be very small.
Weakly bound triatomic molecules consisting of two helium atoms and one alkali metal atom are studied by means of the diffusion Monte Carlo method. We determined the stability of 4He2A, 4He3HeA, and 3He2A, where A is one of the alkali atoms Li, Na, K, Rb, or Cs. Some of the trimers with 3He are predicted to be self-bound for the first time, but this is observed to be dependent on the He–A interaction potential model. In addition to the ground-state energy of the trimers, we determined their density, radial, and angular distributions. Many of them are spatially very extended, which qualifies them as quantum halo states.
Despite their apparent simplicity, the properties of the two helium trimers, (4)He3 and (3)He(4)He2, are still not completely understood. In particular, the existence of a bound state of the asymmetric trimer (3)He(4)He2 was established many years ago, using different theoretical approaches, and later it was experimentally detected. However its structural properties have not been thoroughly investigated so far, probably because an accurate theoretical description of this very weakly bound system is computationally quite demanding. In this work we give for the first time an accurate and complete theoretical description of the geometrical structure of this fragile system using quantum Monte Carlo techniques employing the TTY potential and compare its properties with those of (4)He2 and (4)He3. We compute average values of distances and angles, along with the angle-angle distribution function: a two-dimensional probability distribution well suited to discuss the shape of a trimer. Our analysis shows that the lighter isotope is very diffuse and can be found at large distances from the other two atoms, but also close to the center of mass of the system in nearly linear configurations. For this system the concept of "equilibrium structure" is meaningless and all kinds of three-atom configurations must be taken into account in its description.