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Molecular Physics

Delta function model for the helium trimer: origin of three-body forces

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

Published Jan 10, 2001• 6 citations
Publisher

Abstract

The Dirac bubble potential, previously used to model the helium dimer, is applied to the trimer. It is shown that the quantum mechanical kinetic energy operator for a three-body system contains terms over and above the analogues of classical pairwise contributions. The additional terms, the ‘Borromean couplings’, are responsible for a dramatic increase in the binding energy of the trimer. For example, 4He3 is bounded by two orders of magnitude more strongly than 4He2, 279 mK versus 1.31 mK, respectively, according to our calculations. Moreover, the trimer is considerably more compact than the dimer, with (r12) decreasing to 9.01 Å from 51.9 Å.

DOI
10.1080/00268970010000458

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In a previous work [Phys. Rev. A 85, 022502 (2012)] we calculated, with the use of the Gaussian expansion method for few-body systems, the energy levels and spatial structures of the ${}^{4}$He trimer and tetramer ground and excited states using the LM2M2 potential, which has a very strong short-range repulsion. In this work, we calculate the same quantities using the currently most accurate ${}^{4}$He-${}^{4}$He potential [Przybytek et al., Phys. Rev. Lett. 104, 183003 (2010)] that includes the adiabatic, relativistic, QED, and residual retardation corrections. Contributions of the corrections to the tetramer ground-(excited-) state energy $\ensuremath{-}573.90\phantom{\rule{0.16em}{0ex}}(\ensuremath{-}132.70)$ mK are respectively $\ensuremath{-}4.13\phantom{\rule{0.16em}{0ex}}(\ensuremath{-}1.52)$ mK, $+9.37\phantom{\rule{0.16em}{0ex}}(+3.48)$ mK, $\ensuremath{-}1.20\phantom{\rule{0.16em}{0ex}}(\ensuremath{-}0.46)$ mK, and $+0.16\phantom{\rule{0.16em}{0ex}}(+0.07)$ mK. Further including other realistic ${}^{4}$He potentials, we calculated the binding energies of the trimer and tetramer ground and excited states, ${B}_{3}^{(0)},\phantom{\rule{0.16em}{0ex}}{B}_{3}^{(1)},\phantom{\rule{0.16em}{0ex}}{B}_{4}^{(0)}$, and ${B}_{4}^{(1)}$, respectively. We found that the four kinds of the binding energies for the different potentials exhibit perfect linear correlations between any two of them over the range of binding energies relevant for ${}^{4}$He atoms (namely, six types of the generalized Tjon lines are observed). The dimerlike-pair model for ${}^{4}$He clusters, proposed in the previous work, predicts a simple interaction-independent relation $\frac{{B}_{4}^{(1)}}{{B}_{2}}=\frac{{B}_{3}^{(0)}}{{B}_{2}}+\frac{2}{3}$, which precisely explains the correlation between the tetramer excited-state energy and the trimer ground-state energy, with ${B}_{2}$ being the dimer binding energy.

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The interaction potential of a symmetric helium trimer

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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
The Dirac bubble potential, previously used to model the helium dimer, is applied to the trimer. It is shown that the quantum mechanical kinetic energy operator for a three-body system contains terms over and above the analogues of classical pairwise contributions. The additional terms, the ‘Borromean couplings’, are responsible for a dramatic increase in the binding energy of the trimer. For example, 4He3 is bounded by two orders of magnitude more strongly than 4He2, 279 mK versus 1.31 mK, respectively, according to our calculations. Moreover, the trimer is considerably more compact than the dimer, with (r12) decreasing to 9.01 Å from 51.9 Å.
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 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
Abstract We extend Blatt's and Lim's calculations for the energy of the helium trimer (4He)3, for a Herzfeld potential. We use the unitary pole approximation. We constrain the effective range and scattering lenght to values of 7.4 A and infinity, respectively. As the core radius increases from 0 to 2.8 A, the trimer energy increases monotonically from −97 to −59 millikelvin. The Yamaguchi potential gives a trimer energy of −123 mK. Two additional two‐body parameters suffice to fit these, and earlier, calculations of the trimer energy: i.e., the expectation value of the kinetic energy for the dimer, and Sprung's wound integral Io.
We calculated the 4{}^{4}4He trimer and tetramer ground and excited states with the LM2M2 potential using our Gaussian expansion method for ab initio variational calculations of few-body systems. The method has been extensively used for a variety of three-, four-, and five-body systems in nuclear physics and exotic atomic and molecular physics. The trimer (tetramer) wave function is expanded in terms of symmetric three- (four-) body Gaussian basis functions, ranging from very compact to very diffuse, without assumption of any pair correlation function. The calculated results for the trimer ground and excited states are in excellent agreement with values reported in the literature. The binding energies of the tetramer ground and excited states are obtained as 558.98 and 127.33 mK (0.93 mK below the trimer ground state), respectively. We found that precisely the same shape of the short-range correlation (${r}_{ij}\ensuremath{\lesssim}4$ \AA{}) in the dimer appears in the ground and excited states of the trimer and tetramer. The overlap function between the trimer excited state and the dimer ground state and that between the tetramer excited state and the trimer ground state are almost proportional to the dimer wave function in the asymptotic region (up to $\ensuremath{\sim}$1000 \AA{}). Also, the pair correlation functions of trimer and tetramer excited states are almost proportional to the squared dimer wave function. We then propose a model which predicts the binding energy of the first excited state of 4{}^{4}4HeN{}_{N}N​ ($N\ensuremath{\ge}3$) measured from the 4{}^{4}4He${}_{N\ensuremath{-}1}$ ground state to be nearly $\frac{N}{2(N\ensuremath{-}1)}{B}_{2}$ where B2{B}_{2}B2​ is the dimer binding energy.
In a previous work [Phys. Rev. A 85, 022502 (2012)] we calculated, with the use of the Gaussian expansion method for few-body systems, the energy levels and spatial structures of the 4{}^{4}4He trimer and tetramer ground and excited states using the LM2M2 potential, which has a very strong short-range repulsion. In this work, we calculate the same quantities using the currently most accurate 4{}^{4}4He-4{}^{4}4He potential [Przybytek et al., Phys. Rev. Lett. 104, 183003 (2010)] that includes the adiabatic, relativistic, QED, and residual retardation corrections. Contributions of the corrections to the tetramer ground-(excited-) state energy $\ensuremath{-}573.90\phantom{\rule{0.16em}{0ex}}(\ensuremath{-}132.70)$ mK are respectively $\ensuremath{-}4.13\phantom{\rule{0.16em}{0ex}}(\ensuremath{-}1.52)$ mK, +9.37(+3.48)+9.37\phantom{\rule{0.16em}{0ex}}(+3.48)+9.37(+3.48) mK, $\ensuremath{-}1.20\phantom{\rule{0.16em}{0ex}}(\ensuremath{-}0.46)$ mK, and +0.16(+0.07)+0.16\phantom{\rule{0.16em}{0ex}}(+0.07)+0.16(+0.07) mK. Further including other realistic 4{}^{4}4He potentials, we calculated the binding energies of the trimer and tetramer ground and excited states, B3(0),B3(1),B4(0){B}_{3}^{(0)},\phantom{\rule{0.16em}{0ex}}{B}_{3}^{(1)},\phantom{\rule{0.16em}{0ex}}{B}_{4}^{(0)}B3(0)​,B3(1)​,B4(0)​, and B4(1){B}_{4}^{(1)}B4(1)​, respectively. We found that the four kinds of the binding energies for the different potentials exhibit perfect linear correlations between any two of them over the range of binding energies relevant for 4{}^{4}4He atoms (namely, six types of the generalized Tjon lines are observed). The dimerlike-pair model for 4{}^{4}4He clusters, proposed in the previous work, predicts a simple interaction-independent relation B4(1)B2=B3(0)B2+23\frac{{B}_{4}^{(1)}}{{B}_{2}}=\frac{{B}_{3}^{(0)}}{{B}_{2}}+\frac{2}{3}B2​B4(1)​​=B2​B3(0)​​+32​, which precisely explains the correlation between the tetramer excited-state energy and the trimer ground-state energy, with B2{B}_{2}B2​ being the dimer binding energy.
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.