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Issue 23, 2007
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A London-type formula for the dispersion interactions of endohedral A@B systems

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Abstract

A London-type formula is derived for endohedral systems. It involves the static dipole polarisability, α1(A) of the inner system, A, and a new type of dipole polarisability, α−2(B) with an r−2 radial operator, for the outer system, B. The new formula has no explicit dependence on the radius, R, of B. The predicted interaction energies are compared against MP2 supermolecular calculations for A@C60, A = He–Xe, Zn, Cd, Hg, and CH4.

Graphical abstract: A London-type formula for the dispersion interactions of endohedral A@B systems

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Publication details

The article was received on 28 Mar 2007, accepted on 02 May 2007 and first published on 22 May 2007


Article type: Communication
DOI: 10.1039/B704695B
Citation: Phys. Chem. Chem. Phys., 2007,9, 2954-2958
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    A London-type formula for the dispersion interactions of endohedral A@B systems

    P. Pyykkö, C. Wang, M. Straka and J. Vaara, Phys. Chem. Chem. Phys., 2007, 9, 2954
    DOI: 10.1039/B704695B

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