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The Journal of Chemical Physics

Quantum exchange effects in trimer ground states

M. L. Cramer, Ludwig W. Bruch, F. Cabral

Published Aug 15, 1977• 14 citations
Publisher

Abstract

The ground state of molecular trimers is studied in three dimensions for these pair potential models: the square well, the exponential, the Yukawa, the Gaussian, and the Lennard-Jones 12–6. Three spin cases are considered: three spin-zero bosons and the spin- (1/2) and spin- (3/2) states of three spin- (1/2) fermions. Variational wavefunctions are constructed which satisfy the exchange symmetry requirements for these cases. Bounds are obtained for the threshold coupling constants at which self-bound trimers occur. Consequences for possible self-bound trimers of 3He are discussed.

DOI
10.1063/1.435018

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Variational calculation of 4 He tetramer ground and excited states using a realistic pair potential

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We calculated the ${}^{4}$He 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 ${}^{4}$He${}_{N}$ ($N\ensuremath{\ge}3$) measured from the ${}^{4}$He${}_{N\ensuremath{-}1}$ ground state to be nearly $\frac{N}{2(N\ensuremath{-}1)}{B}_{2}$ where ${B}_{2}$ is the dimer binding energy.

arXiv:1111.4370•Physical Review A•Feb 2, 2012•58 citations
The ground state of molecular trimers is studied in three dimensions for these pair potential models: the square well, the exponential, the Yukawa, the Gaussian, and the Lennard-Jones 12–6. Three spin cases are considered: three spin-zero bosons and the spin- (1/2) and spin- (3/2) states of three spin- (1/2) fermions. Variational wavefunctions are constructed which satisfy the exchange symmetry requirements for these cases. Bounds are obtained for the threshold coupling constants at which self-bound trimers occur. Consequences for possible self-bound trimers of 3He are discussed.
Variational calculations of the ground state energy of 4He trimers are reported and are compared with the Hall-Post-Stenschke lower bound on the ground state energy. The variational result for the ground state energy for a range of model pair potentials is in the range −0.05 to −0.2 K; the effect of the triplet nonadditive term is estimated to be less than 1% of the contribution of the pair potentials. A study of the variation of the ground state energy of 3 bosons with pair potential coupling constant is also reported for a Lennard-Jones and a Morse potential model. There is no bound spin 3/2 3He trimer; a lower bound is given for the ground state energy of the spin 1/2 trimer and analogy with the boson results is used to argue that the spin 1/2 trimer is probably not bound. This paper contains computational applications of formal results derived elsewhere.
Qualitative features are discussed for the binding of three identical bosons interacting through pair potentials in two dimensions. Two special cases, known to yield pathologies in three dimensions, are examined using the Faddeev equation for the bound states. The Thomas effect does not occur: in the model which is treated, the trimer binding energy is finite for a zero-range force with a finite dimer energy. The Efimov effect can only occur under more restrictive conditions than in three dimensions: the number of bound trimer states is finite at the dimer threshold for a range of potential models. The trimer ground-state energy is determined as a function of the coupling constant for a simple model, and variational results for loosely bound Lennard-Jones trimers are shown to reflect a general trend found for the model.
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.