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

Pekka Pyykkö; Cong Wang; Michal Straka; Juha Vaara

doi:10.1039/B704695B

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Physical Chemistry Chemical Physics

Issue 23, 2007

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

Pekka Pyykkö , Cong Wang , Michal Straka and Juha Vaara

Phys. Chem. Chem. Phys., 2007, 9, 2954-2958

DOI: 10.1039/B704695B
Received 28 Mar 2007, Accepted 02 May 2007
First published on the web 22 May 2007

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Abstract
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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.

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Physical Chemistry Chemical Physics

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

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