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The Journal of Chemical Physics

Comparative configurational study for He, Ne, and Ar trimers

Tomás González‐Lezana, Jesús Rubayo‐Soneira, Salvador Miret-Artés, Franco Antonio Gianturco, Gerardo Delgado-Barrio, Pablo Villarreal

Published May 8, 1999• 73 citations
Publisher

Abstract

Helium trimer bound states are calculated by means of a variational method described in terms of atom pair coordinates and distributed Gaussian basis functions for zero total angular momentum. To show the feasibility of this method, we also apply it to the calculation of the first vibrational levels of the Ar3 and Ne3 clusters. Special emphasis is made on the study of the possible Efimov behavior of the first excited state found in the He34 trimer. Geometrical configurations of the ground and first excited states of these rare gas trimers have been exhaustively studied owing to the proper symmetry of the coordinates chosen.

DOI
10.1063/1.478819

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Journal of Physics B Atomic Molecular and Optical Physics•Nov 24, 2015•11 citations
Helium trimer bound states are calculated by means of a variational method described in terms of atom pair coordinates and distributed Gaussian basis functions for zero total angular momentum. To show the feasibility of this method, we also apply it to the calculation of the first vibrational levels of the Ar3 and Ne3 clusters. Special emphasis is made on the study of the possible Efimov behavior of the first excited state found in the He34 trimer. Geometrical configurations of the ground and first excited states of these rare gas trimers have been exhaustively studied owing to the proper symmetry of the coordinates chosen.
Helium trimer bound states are calculated with a variational method described in terms of pair atom coordinates and distributed Gaussian functions by assuming zero total angular momentum. With the two-body interaction potential used, a weakly bound state for the dimer and only two bound states for the trimer are found. Although strictly speaking the first excited trimer state is not an Efimov state, we show that this state presents several characteristics of the Efimov behavior which are extensively discussed in the present work. Special emphasis is placed on the main geometrical configurations contributing to the two bound trimer states, and suggestions are made on the possible ways of experimentally detecting the Efimov-type state.
The structural properties and the energetics of the ground and the excited bound states of Ne(3) for zero total angular momentum are examined using different modelings for the two-body interactions. We employ a method consisting of a variational approach with a distributed Gaussian functions (DGF) basis set expansion. We discuss at length the advantages and possible limitations of such an approach, comparing it to other methods which have been applied in the literature to the same system. The DGF method turns out to be very accurate in giving us the bound states energetics and also provides in a natural way a convincing pictorial description of all the states, including those with dominant linear configurations. Additional bound states are found for the Ne(3) system with respect to those indicated in previous works and we suggest a "stabilization" procedure that can be used to assess the truly bound nature of a state. Some considerations on the relative reliability of the examined two-body interactions are also reported.
When studying the structure formation and fragmentation of complex atomic and nuclear systems it is preferable to start with simple systems where all details can be explored. Some of the knowledge gained from studies of atomic dimers can be generalised to more complex systems. Adding a third atom to an atomic dimer gives a first chance to study how the binding between two atoms is affected by a third. Few-body physics is an intermediate area which helps us to understand some but not all phenomena in many-body physics.Very weakly bound, spatially very extended quantum systems with a wave function reaching far beyond the classical forbidden region and with low angular momentum are characterized as halo systems. These unusual quantum systems, first discovered in nuclear physics may also exist in systems of neutral atoms.Since the first clear theoretical prediction in 1977, of a halo system possessing an Efimov state, manifested in the excited state of the bosonic van der Waals helium trimer 42He3, small helium and different spin-polarised halo hydrogen clusters and their corresponding isotopologues have been intensively studied the last three decades.In the work presented here, the existence of the spin-polarized tritium trimer ground state, 31H3, is demonstrated, verifying earlier predictions, and the system's properties elucidated. Detailed analysis has found no found evidence for other bound states and shape resonances in this system. The properties of the halo helium trimers, 42He3 and 42He2-32He have been investigated. Earlier predictions concerning the ground state energies and structural properties of these systems are validated using our three-dimensional finite element method. In the last part of this work we present results on the bound states and structural properties of the van der Waals bosonic atomic trimers Ne3 and Ar3. We believe to be the first to find evidence of a possible shape resonance just above the three-body dissociation limit of the neon trimer.
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.
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.
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.