An approximate method for the calculation of crystal lattice energies

1964 ◽  
Vol 1 (5) ◽  
pp. 344-347
Author(s):  
O. I. Shulishova
Keyword(s):  
Crystal Lattice ◽  
Approximate Method ◽  
Lattice Energies

Polyacene dianion crystal lattice energies and thermodynamic stabilities: the quantitative effect of aromaticity

1981 ◽  
Vol 103 (20) ◽  
pp. 6057-6061 ◽  
Author(s):  
Gerald R. Stevenson ◽  
Steven S. Zigler ◽  
Richard C. Reiter
Keyword(s):  
Crystal Lattice ◽  
Quantitative Effect ◽  
Lattice Energies

Thermodynamics of Sublimation, Crystal Lattice Energies, and Crystal Structures of Racemates and Enantiomers: (+)- and (±)-Ibuprofen

2004 ◽  
Vol 93 (3) ◽  
pp. 654-666 ◽  
Author(s):  
German L. Perlovich ◽  
Sergey V. Kurkov ◽  
Lars Kr. Hansen ◽  
Annette Bauer-Brandl
Keyword(s):  
Crystal Lattice ◽  
Crystal Structures ◽  
Lattice Energies

Solvation enthalpies and crystal lattice energies of polyacene anion radicals

1983 ◽  
Vol 87 (20) ◽  
pp. 4004-4007 ◽  
Author(s):  
Gerald R. Stevenson ◽  
Laurel E. Schock ◽  
Ricahrd C. Reiter
Keyword(s):  
Crystal Lattice ◽  
Lattice Energies ◽  
Anion Radicals

Berechnung der Gitterenergie der Alkalihydrogenfluoride KHF2, RbHF2 und CsHF2

1971 ◽  
Vol 26 (3) ◽  
pp. 569-574 ◽  
Author(s):  
A. Neckel ◽  
P. Kuzmany ◽  
G. Vinek
Keyword(s):  
Crystal Lattice ◽  
Electrostatic Interaction ◽  
Point Charge ◽  
Wave Functions ◽  
Multipole Moments ◽  
Point Charge Model ◽  
Charge Model ◽  
Madelung Energy ◽  
Lattice Energies ◽  
Lcao Mo

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.

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