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  • 1
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 117 (2002), S. 1450-1456 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The ground states of the positronic complexes LiPs, NaPs, e+Be, e+Mg, and of the parent ordinary-matter systems have been simulated by means of the all-electron fixed-node diffusion Monte Carlo (DMC) method. Positron affinities and positronium binding energies are computed by direct difference between the DMC energy results. LiPs was recomputed in order to test the possibility of approximating the electron–positron Coulomb potential with a model one that does not diverge for r=0, finding accurate agreement with previous DMC results. As to e+Be, the effect due to the near degeneracy of the 1s22s2 and 1s22p2 configurations in Be is found to be relevant also for the positron affinity, and is discussed on the basis of the change in the ionization potential and the dipole polarizability. The DMC estimate of the positron affinity of Mg, a quantity still under debate, is 0.0168(14) hartree, in close agreement with the value 0.015 612 hartree computed by Mitroy and Ryzhihk [J. Phys. B. 34, 2001 (2001)] using explicitly correlated Gaussians. © 2002 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 69-76 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: 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 of the minima of the He–He and He–H− interaction potentials. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
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