On the Quantum‐Mechanical Calculation of the Cohesive Energy of Molecules and Crystals. Part I. A General Energy Formula for the Ground State

1951 ◽  
Vol 19 (12) ◽  
pp. 1570-1578 ◽  
Author(s):  
Per‐Olov Löwdin
Keyword(s):  
Ground State ◽  
Cohesive Energy ◽  
Quantum Mechanical Calculation ◽  
Quantum Mechanical ◽  
Mechanical Calculation ◽  
General Energy ◽  
Energy Formula

THE QUANTUM MECHANICAL CALCULATION OF THE SURFACE ENERGY OF SODIUM CHLORIDE— A FIRST APPROXIMATION

1956 ◽  
Vol 34 (9) ◽  
pp. 985-992 ◽  
Author(s):  
G. C. Benson ◽  
F. Van Zeggeren
Keyword(s):  
Sodium Chloride ◽  
Surface Energy ◽  
Cohesive Energy ◽  
Classical Model ◽  
Alkali Halides ◽  
Quantum Mechanical Calculation ◽  
Quantum Mechanical ◽  
Mechanical Calculation ◽  
Surface Energies ◽  
First Approximation

Löwdin's theory for the cohesive energy of alkali halides has been used to calculate a first approximation to the surface energy of a {100} face of sodium chloride. The value found, 187 ergs/cm.2, differs from the experimental value determined by measuring heats of solution (276 ergs/cm.2) but is about 18% higher than the figure obtained from a corresponding classical model. For comparison the surface energies of several other alkali halides have been computed.

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