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Issue 44, 2006
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Extension of molecular electronic structure methods to the solid state: computation of the cohesive energy of lithium hydride

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Abstract

We describe a simple strategy for calculating the cohesive energy of certain kinds of crystal using readily available quantum chemistry techniques. The strategy involves the calculation of the electron correlation energies of a hierarchy of free clusters, and the cohesive energy Ecoh is extracted from the constant of proportionality between these correlation energies and the number of atoms in the limit of large clusters. We apply the strategy to the LiH crystal, using the MP2 and CCSD(T) schemes for the correlation energy, and show that for this material Ecoh can be obtained to an accuracy of ∼30 meV per ion pair. Comparison with the experimental value, after correction for zero-point energy, confirms this accuracy.

Graphical abstract: Extension of molecular electronic structure methods to the solid state: computation of the cohesive energy of lithium hydride

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Publication details

The article was received on 20 Sep 2006, accepted on 02 Oct 2006 and first published on 10 Oct 2006


Article type: Communication
DOI: 10.1039/B613676A
Citation: Phys. Chem. Chem. Phys., 2006,8, 5178-5180
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    Extension of molecular electronic structure methods to the solid state: computation of the cohesive energy of lithium hydride

    F. R. Manby, D. Alfè and M. J. Gillan, Phys. Chem. Chem. Phys., 2006, 8, 5178
    DOI: 10.1039/B613676A

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