Overlap-model and ab initio cluster calculations of ion properties in distorted environments

Overlap-model and ab initio cluster calculations of ion properties in distorted environments

Electronic structure calculations on eight alkali fluorides and chlorides are performed in which the first shell of cations about a central anion is distorted and induced anion dipole and quadrupole moments are obtained. The charge-density overlap model used is validated against previous full-cluste...

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Bibliografiske detaljer
Main Authors:	Domene, C, Fowler, P, Wilson, M, Madden, P, Wheatley, R
Format:	Journal article
Sprog:	English
Udgivet:	2001

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