It is shown that the position space LCAO‐type wave functions for a many‐center one electron system can be easily obtained via a suitable momentum space approach. These wave functions and corresponding variational approximations to the eigenvalues are calculated via diagonalizations of simple overlap matrices. In the proposed approach the problems of many‐center integrals and instabilities due to overcompleteness of basis sets do not appear at all.
REFERENCES
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H. J.
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see also M. I. Petrashen and E. D. Trifonov, Applications of Group Theory in Quantum Mechanics (M.I.T., Cambridge, Mass., 1969), p. 188.
4.
C. E. Wulfman, in Group Theory and Its Applications, edited by E. M. Loebl (Academic, New York, 1971), Vol. 2, pp. 145–197.
5.
6.
W. Pogorzelski, Integral Equations and Their Applications (Pergamon Press, Oxford, 1966), Chap. 3.
7.
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H. J. Monkhorst (unpublished results).
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© 1979 American Institute of Physics.
1979
American Institute of Physics
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