Abstract
Mixed sets of functions consisting of 1s Slater orbitals and floating spherical Gaussians are proposed as expansion functions for ab initio variational type calculations for small molecules. After the discussion of the basic computational methods the results of some trial calculations for the ground state of the helium atom are presented.
Zusammenfassung
Für ab initio Rechnungen vom Variationstyp werden im Falle kleiner Moleküle gemischte Funktionssätze, die aus 1s Slater-Orbitalen bestehen, vorgeschlagen. Nach einer Diskussion der grundlegenden Rechenmethoden werden die Resultate von einigen Proberechnungen für den Grundzustand des Heliumatoms geschildert.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
Zener,C.: Physic. Rev. 36, 51 (1930).
Slater,J.C.: Physic. Rev. 36, 57 (1930).
Duncanson,W.E., Coulson,C.A.: Proc. Roy. Soc. (Edinburgh) A62, 37 (1943).
Boys,S.F.: Proc. Roy. Soc. (London) A200, 542 (1950); A201, 125 (1950).
Kato,T.: Commun. Pure Appl. Math. 10, 151 (1957).
Allen,L.C.: J. chem. Physics 31, 736 (1958).
Riera,A., Linnett,J.W.: Theoret. chim. Acta (Berl.) 18, 265 (1970).
Ruedenberg,K., Roothaan,C.C.J., Jaunzeins,W.: J. chem. Physics 24, 201 (1955).
Roothaan,C.C.J.: J. chem. Physics 24, 947 (1955).
—: J. chem. Physics 19, 1445 (1951).
O-ohata,K., Taketa,H., Huzinaga,S.: J. physic. Soc. Japan 21, 2306 (1966).
Harrison,J.H.F.: J. chem. Physics 46, 1115 (1967).
Courant,R., Hilbert,D.: Methods of mathematical physics, Vol. 1, p. 4. New York: Interscience Publishers Inc. 1970.
Löwdin,P.O.: J. chem. Physics 18, 365 (1950); Adv. Physics 5, 1 (1956).
Harris,F.E.: Computational methods of quantum chemistry, Quantum Chemistry Group, Uppsala University, Uppsala, Sweden, T19 (1968).
Nesbet,R.K.: J. chem. Physics 43, 311 (1965).
Löwdin,P.O.: Physic. Rev. 97, 1474 (1955).
Coleman,A.J.: Rev. mod. Physics 35, 668 (1963).
Schmidt,E.: Math. Ann. 63, 433 (1907).
Löwdin,P.O.: Physic. Rev. 101, 1730 (1955).
Powell,M.J.D.: The Computer Journal 7, 155 (1964).
Shavitt,I.: Methods in computational physics, Alder,B., Fernbach,S., Rotenberg,M. (Ed.), Vol. 2, p. 16. New York: Academic Press 1963.
Schwartz,C.: Physic. Rev. 126, 1015 (1962).
Roothaan,C.C.J., Sachs,L.M., Weiss,A.W.: Rev. mod. Physics 32, 186 (1960).
Löwdin,P.O.: J. molecular Spectroscopy 3, 46 (1959).
Taylor,G.R., Parr,R.G.: Proc. Natl. Acad. Sci., U.S. 38, 154 (1952).
Pekeris,C.L.: Physic. Rev. 112, 1649 (1958); 115, 1216 (1959).
Hirschfelder,J.O., Linnett,J.W.: J. chem. Physics 18, 130 (1950).
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Bacskay, G.B., Linnett, J.W. Mixed basis functions in molecular quantum mechanics. Theoret. Chim. Acta 26, 1–13 (1972). https://doi.org/10.1007/BF00527648
Received:
Issue Date:
DOI: https://doi.org/10.1007/BF00527648