A London-type formula for the dispersion interactions of endohedral A@B systems
Pyykk?, Pekka; Wang, Cong; Straka, Michal; Vaara, Juha; Pyykkö Pekka; Department of Chemistry, University of Helsinki; Wang Cong; Department of Chemistry, University of Helsinki; Straka Michal; Department of Chemistry, University of Helsinki; Vaara Juha; Department of Chemistry, University of Helsinki
Журнал:
Physical Chemistry Chemical Physics
Дата:
2007
Аннотация:
A London-type formula is derived for endohedral systems. It involves the static dipole polarisability, α<sup>1</sup>(A) of the inner system, A, and a new type of dipole polarisability, α<sup>â 2</sup>(B) with an r<sup>â 2</sup> 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 = Heâ Xe, Zn, Cd, Hg, and CH4.
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