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Journal of Physics B Atomic Molecular and Optical Physics

Geometrical structure of helium triatomic systems: comparison with the neon trimer

Hiroya Suno

Published Nov 24, 2015• 11 citations
Publisher

Abstract

Abstract The structural properties of helium triatomic systems are studied using hyperspherical coordinates. A slow variable discretization approach is adopted to solve the three-body Schrödinger equation, in which the Schrödinger equation in hyperangular coordinates is solved using basis splines at a series of fixed FEM-DVR (finite-element methods–discrete variable representation) hyperradii. We focus on studying the geometrical structure of the 4 He 3 and 3 He 4 He 2 triatomic systems. Using the bound state wave functions obtained, we calculate and analyze the one-dimensional pair distribution and angle distribution functions as well as the two-dimensional angle–angle distributions. All these bound states are found to exhibit such a floppy nature that classifying them into particular geometrical shapes does not appear to be sensible. A comparison will be made with some bound states of the neon trimer, which are expected to be more tightly bound.

DOI
10.1088/0953-4075/49/1/014003

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Abstract The structural properties of helium triatomic systems are studied using hyperspherical coordinates. A slow variable discretization approach is adopted to solve the three-body Schrödinger equation, in which the Schrödinger equation in hyperangular coordinates is solved using basis splines at a series of fixed FEM-DVR (finite-element methods–discrete variable representation) hyperradii. We focus on studying the geometrical structure of the 4 He 3 and 3 He 4 He 2 triatomic systems. Using the bound state wave functions obtained, we calculate and analyze the one-dimensional pair distribution and angle distribution functions as well as the two-dimensional angle–angle distributions. All these bound states are found to exhibit such a floppy nature that classifying them into particular geometrical shapes does not appear to be sensible. A comparison will be made with some bound states of the neon trimer, which are expected to be more tightly bound.
We study theoretically the ground and excited bound states of the bosonic rare gas van der Waals trimer Ne(3). A slow variable discretization approach is adopted to solve the nuclear Schrödinger equation, in which the Schrödinger equation in hyperangular coordinates is solved using basis splines at a series of fixed finite-element methods discrete variable representation hyper-radii. We consider not only zero total nuclear orbital angular momentum, J = 0, states but also J > 0 states. By using the best empirical neon dimer interaction potentials, all the bound state energy levels of Ne(3) will be calculated for total angular momenta up to J = 6, as well as their average root-mean-square radii. We also analyze the wave functions in hyperspherical coordinates for several selected bound states.
We study the structure of triatomic molecules containing two helium atoms and one alkali-metal atom X (X = Li, Na). The three-body Schr\"odinger equation is solved in hyperspherical coordinates using the He-He and He-X pair van der Waals potentials available in the literature. We calculate the structural properties of the He2Li{\mathrm{He}}_{2}\mathrm{Li}He2​Li and He2Na{\mathrm{He}}_{2}\mathrm{Na}He2​Na bound states, and analyze one-dimensional pair and angle distribution functions as well as two-dimensional pair-pair and angle-angle distribution functions. These bound states are characterized by so peculiar weakly bound structures that classifying them into particular sizes and geometrical shapes appears to be elusive. Particularly, the ${J}^{\mathrm{\ensuremath{\Pi}}}={0}^{+}$ excited states of 4He26Li^{4}\mathrm{He}_{2}^{6}\mathrm{Li}4He26​Li and 4He27Li^{4}\mathrm{He}_{2}^{7}\mathrm{Li}4He27​Li are found to constitute giant triatomic molecules with their size amounting to several hundred bohrs.
Despite its apparent simplicity and extensive theoretical investigations, the issue of what is the shape of the helium trimer is still debated in the literature. After reviewing previous conflicting interpretations of computational studies, we introduce the angle-angle distribution function as a tool to discuss in a simple way the shape of any trimer. We compute this function along with many different geometrical distributions using variational and diffusion Monte Carlo methods. We compare them with the corresponding ones for the neon and argon trimers. Our analysis shows that while Ne(3) and Ar(3) fluctuate around an equilibrium structure that is an equilateral triangle, (4)He(3) shows an extremely broad angle-angle distribution function, and all kinds of three-atom configurations must be taken into account in its description. Classifying (4)He(3) as either equilateral or linear or any other particular shape, as was done in the past, is not sensible, because in this case the intuitive notion of equilibrium structure is ill defined. Our results could help the interpretation of future experiments aimed at measuring the geometrical properties of the helium trimer.
The ${\mathrm{He}}_{2}\text{\ensuremath{-}}\mathrm{Ne}$ system with the combination of the isotopes of helium (3He^{3}\mathrm{He}3He and 4He^{4}\mathrm{He}4He) is used in structure calculations. Three-body channel functions and adiabatic potential functions have been calculated using the BBB-spline method. We use these channel functions in the slow variable discretization method to calculate the three-body bound states of the ${\mathrm{He}}_{2}\text{\ensuremath{-}}\mathrm{Ne}$ system. Using this method, two bound states for the ${}^{4}{\mathrm{He}}_{2}\text{\ensuremath{-}}{}^{20}\mathrm{Ne}$ system and one bound state for each of the $^{4}\mathrm{He}\text{\ensuremath{-}}^{3}\mathrm{He}\text{\ensuremath{-}}^{20}\mathrm{Ne}$ and $^{3}\mathrm{He}{}_{2}\text{\ensuremath{-}}^{20}\mathrm{Ne}$ systems have been found. The geometry of the trimer is also analyzed using the probability densities and expectation values.
In view of modelization of experiments involving cold atoms and molecules, we develop a method that allows us to calculate weakly bound levels of triatomic molecules. The method combines (1) the hyperspherical coordinates to describe interparticle motion in the three-body system, (2) the solution of the Schr\"odinger equation in two steps: determination of adiabatic states for a fixed hyper-radius and then solution of a set of coupled hyper-radial equations using the slow variable representation of Tolstikhin et al. [J. Phys. B: At. Mol. Opt. Phys. 29, L389 (1996)], (3) and a mapping procedure that reduces considerably the number of basis functions needed to represent wave functions of weakly bound levels. We apply the method to the three different systems: the helium trimer 4He3^{4}\mathrm{He}_{3}4He3​, isotopomers of the H3+\mathrm{H}_{3}{}^{+}H3​+ ion, and finally a model three-body problem involving three nucleons. For all these systems, we show that the suggested method provides accurate results.
Hyperspherical coordinates provide a systematic way of describing three-body systems. Solving three-body Schrödinger equations in an adiabatic hyperspherical representation is the focus of this thesis. An essentially exact solution can be found numerically by including nonadiabatic couplings using either a slow variable discretization or a traditional adiabatic method. Two different types of three-body systems are investigated: (1) rovibrational states of the triatomic hydrogen ion H+3 and (2) ultracold collisions of three identical bosons.