Dipole polarisabilities of atoms: an Xαdensity matrix study
- 28 April 1984
- journal article
- Published by IOP Publishing in Journal of Physics B: Atomic and Molecular Physics
- Vol. 17 (8) , 1463-1475
- https://doi.org/10.1088/0022-3700/17/8/009
Abstract
Static dipole polarisabilities of neutral atoms are calculated using a modified version of the McWeeny density matrix method (1960). The change in the electronic charge density induced by an external electric field is determined by minimising the total energy as a function of the density matrix elements. Exchange correlation effects are approximated by a spin-dependent Xalpha expression. The polarisabilities obtained for the ground states of the first-row and second-row atoms Li to Ar, and additionally, for the noble-metal atoms Cu, Ag and Au, are presented and compared with experiments and other theoretical results.Keywords
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