Calculations of molecular wave functions in terms of modulated plane waves
Commentationes
Received:
- 27 Downloads
- 4 Citations
Abstract
The possibility of representing molecular orbitals in terms of a many centre expansion of modulated plane waves is discussed. All integrals appearing in the usual SCF procedure for the calculation of the energy are obtained in an analytical form. The resulting formulae are rather simple to be evaluated.
Keywords
Physical Chemistry Inorganic Chemistry Organic Chemistry Wave Function Plane Wave
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.
Zusammenfassung
Es wird die Möglichkeit, Molekülorbitale mittels einer Mehrzentrenentwicklung von modulierten ebenen Wellen darzustellen, diskutiert. Alle Integrale, die in einer SCF-Rechnung üblichen Typs (z. B. CNDO) erscheinen, werden in einer einfach auszuwertenden analytischen Form angegeben.
Preview
Unable to display preview. Download preview PDF.
References
- 1.Clementi,E., Davis,D.R.: J. chem. Physics45, 2593 (1966); Ritchie,C.D., King,H.F.: J. chem. Physics47, 565 (1967); Newman,D., Moskowitz,J.W.: J. chem. Physics49, 2056 (1968).Google Scholar
- 2.Gradshteyn,I.S., Ryzhik,I.M.: Σπ∝ Tables, p. 146. Berlin: VEB Deutscher Verlag der Wissenschaften 1957.Google Scholar
- 3.Carrier,G.F., Krook,M., Pearson,C.E.: Functions of a complex variable. McGraw-Hill Book Company 1965.Google Scholar
- 4.Widder,D.V.: The Laplace transform. Princeton University Press 1946.Google Scholar
- 5a.Abramowitz,M., Stegun,I.A.: Handbook of mathematical functions, p. 297, New York: Dover Publications Inc. 1965.Google Scholar
- 5a.Abramowitz,M., Stegun,I.A.: Handbook of mathematical functions, p. 298, New York: Dover Publications Inc. 1965.Google Scholar
- 6.Salzer,H. E.: Formulas for calculating the error function of a complex variable. Math. Tables Aid Comp.5, 67–70 (1951).Google Scholar
Copyright information
© Springer-Verlag 1972