The Coulomb interaction between an s-orbital electron and ionic crystal lattice
Abstract
Analytical expressions for the Coulomb interaction between an s-orbital electron and the surroundings, infinite ionic crystal lattice are derived. The s-orbital wave functions are presented in the form of a Gaussian expansion. As a test, Madelung constants and interaction energy for NaCl, KMgF3, CaF2 are calculated using a single Gaussian exponent. The calculated values are coincided with known literature data with a high degree of accuracy.
About the Author
A. O. Anikeenok
Kazan State University
Russian Federation
Russian Federation
Kremlevskaya, 18, Kazan 420008
References
1. Ewald P.P. Ann. der Physik 64, 253 (1921).
2. Evjen H.M. Phys. Rev. 39, 675 (1932).
3. Sabry A., Ayadi M. Choukn A. Computational Materials Science 18, 345 (2000).
4. Anikeenok O.A. Physics of the Solid State 47, 1100 (2005).
5. Ziman J.M. Principles of the Theory of Solids, 2nd ed, Cambridge University Press, pp.37-42 (1972).
6. Hajj F.Y. J. Chem. Phys. 56, 891(1972).
7. Hubbard J., Rimmer D.E., Hopgood F.R.A. Proc. Phys. Soc. 88, 13 (1966).
8. David R. Lide, ed., CRC Hadbook of Chemistry and Physics, Internet Version 2005 {http://www.hbcpnetbase.com}, CCRC Press, Boca Raton, FL, 2005.
Review
For citations:
Anikeenok A.O. The Coulomb interaction between an s-orbital electron and ionic crystal lattice. Magnetic Resonance in Solids. 2009;11(1):1-6.
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