Affiliation:
1. 1Institut für Physikalische Chemie der Universität Wien
Abstract
Abstract In the paper of Neckel , Kuzmany , and Vinek5 a procedure was proposed for the calculation of the electrostatic interaction energy of a crystal lattice provided the multipole moments of the particles are known. In the present paper a method for calculating multipole moments using LCAO-MO-wave functions is discussed. The multipole moments for the [FHF]--ion and the Madelung energy of KHF2 , RbHF2 and CsHF2 are evaluated. The results are com pared with calculations obtained by using a point charge model. For KHF2 , RbHF2 and CsHF2, the total lattice energies are evaluated.
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy,Mathematical Physics
Cited by
20 articles.
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1. Angular Furoquinolinones, Psoralen Analogs: Novel Antiproliferative Agents for Skin Diseases. Synthesis, Biological Activity, Mechanism of Action, and Computer-Aided Studies;Journal of Medicinal Chemistry;1996-03-15
2. Hydrogen Bonding and Chemical Reactivity;Advances in Physical Organic Chemistry;1990
3. Energetics of calcium dichloride hydrates; CaCl2·nH2O (n= 0, 2, 4, 6). Total lattice potential-energy calculations and the relation between the electrostatic and total energy of the hydrates;J. Chem. Soc., Faraday Trans. 2;1985
4. Expansion of electrostatic multipole interaction energies of tetragonal, hexagonal and trigonal crystals in terms of strain tensor components;Solid State Communications;1983-06
5. Hydrogen-bond energies of FHF–and HOHF–. Ab initio studies of strong hydrogen bonds involving fluoride, using improved fluoride energies;J. Chem. Soc., Faraday Trans. 2;1983