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Spectroscopic data for the LiH molecule from pseudopotential quantum Monte Carlo calculations

J. Chem. Phys. 128, 204103 (2008); doi:10.1063/1.2925274

Published 23 May 2008

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J. R. Trail and R. J. Needs
TCM Group, Cavendish Laboratory, University of Cambridge, J. J. Thomson Avenue, Cambridge CB3 0HE, United Kingdom
Quantum Monte Carlo and quantum chemistry techniques are used to investigate pseudopotential models of the lithium hydride (LiH) molecule. Interatomic potentials are calculated and tested by comparing with the experimental spectroscopic constants and well depth. Two recently developed pseudopotentials are tested, and the effects of introducing a Li core polarization potential are investigated. The calculations are sufficiently accurate to isolate the errors from the pseudopotentials and core polarization potential. Core-valence correlation and core relaxation are found to be important in determining the interatomic potential. ©2008 American Institute of Physics
History: Received 6 March 2008; accepted 18 April 2008; published 23 May 2008
Permalink: http://link.aip.org/link/?JCPSA6/128/204103/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.15.-p
    Calculations and mathematical techniques in atomic and molecular physics
  • 34.20.Cf
    Interatomic potentials and forces
  • YEAR: 2008

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ISSN:
0021-9606 (print)   1089-7690 (online)
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REFERENCES (28)
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