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Electronic Structure Analysis of the Ground-State Potential Energy Curve of Be-2

  1. Author:
    Schmidt, M. W.
    Ivanic, J.
    Ruedenberg, K.

  2. Author Address

    [Schmidt, Michael W.; Ruedenberg, Klaus] Iowa State Univ, Dept Chem, Ames, IA 50011 USA. [Schmidt, Michael W.; Ruedenberg, Klaus] Iowa State Univ, Ames Lab, US DOE, Ames, IA 50011 USA. [Ivanic, Joseph] NCI Frederick, SAIC Frederick Inc, Informat Syst Program, Adv Biomed Comp Ctr, Frederick, MD 21702 USA.;Schmidt, MW, Iowa State Univ, Dept Chem, Ames, IA 50011 USA.
    1. Year: 2010
    2. Date: Aug
  2. Journal: Journal of Physical Chemistry A
    1. 114
    2. 33
    3. Pages: 8687-8696
  4. Type of Article: Article
  5. ISSN: 1089-5639
  1. Abstract:

    The recently measured ground-state potential energy curve of the diatomic beryllium molecule is reproduced to within an accuracy of 20 cm(-1) by a full valence configuration interaction calculation based on augmented correlation-consistent double-, triple-, and quadruple-zeta basis sets, followed by a two-tier extrapolation to the complete basis set limit and complemented by a configuration interaction estimate of the core and core-valence correlations The origin of binding in Be-2 as well as the unusual shape of its potential energy curve is elucidated by an in-depth analysis of the contributions of the various components of this wave function to the bonding process. Beyond the bonding region, the 6/8 London dispersion interaction is recovered.

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External Sources

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  2. DOI: 10.1021/jp101506t
  3. View record in Web of Science®
  4. WOS: 000280962400021

Library Notes

  1. Fiscal Year: FY2009-2010
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