Quantum Monte Carlo study of the H− impurity in small helium clusters

  title={Quantum Monte Carlo study of the H− impurity in small helium clusters},
  author={Mos{\'e} Casalegno and Massimo Mella and Gabriele Morosi and Dario Bressanini},
  journal={Journal of Chemical Physics},
We report ground state energies and structural properties for small helium clusters (4He) containing a H− impurity computed by means of variational and diffusion Monte Carlo methods. Except for 4He2H− that has a noticeable contribution from collinear geometries where the H− impurity lies between the two 4He atoms, our results show that 4HeNH− clusters have a compact 4HeN subsystem that binds the H− impurity on its surface. The results for N⩾3 can be interpreted invoking the different features… 
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