Abstract
The present chapter deals with the calculation of the matrix elements of the Hamiltonian for the case of projected spin function and spin-paired spin functions. The common property of these two bases is that the spin eigenfunctions form a nonorthogonal basis. In these cases it is not the representation matrices that are important for the energy but the matrix elements of the permutations operators. We shall give some examples of spatial functions for which these methods are most suitable.
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References
P. O. Lowdin, J. Appl. Phys. Suppl 33, 251 (1962).
A. T. Amos and G. G. Hall, Proc. R. Soc. London Ser. A 263, 483 (1961).
P. O. Löwdin, Symposium on Molecular Physics, Maruzen, Tokyo, (1953), p. 13;
P. O. Löwdin Phys. Rev. 97, 1509 (1955).
R. Pauncz, J. de Heer and P. O. Lowdin, J. Chem. Phys. 36, 2247 (1962).
J. de Heer, J. Phys. Chenu 66, 2288 (1962).
R. Pauncz, J. Chem. Phys. 37, 2739 (1963).
J. de Heer and R. Pauncz, J. Chem. Phys. 39, 2314 (1963).
R. Pauncz, Alternant Molecular Orbital Method, W. B. Saunders, Philadelphia (1967).
F. E. Harris, J. Chem. Phys. 46, 2769 (1967).
J. E. Harriman, J. Chem. Phys. 40, 2827 (1964).
J. C. Slater, Phys. Rev. 38, 1109 (1931).
L. Pauling, J. Chem. Phys. 1, 280 (1933).
H. Eyring and G. E. Kimball, J. Chem. Phys. 1, 239, 626 (1933).
J. Gerratt, Theoretical Chemistry, Vol. 1, Quantum Chemistry, The Chemical Society, London (1974), p. 60.
R. McWeeny, Proc. R. Soc. London Ser. A 223, 63, 306 (1954);
R. McWeeny, Proc. R. Soc. London Ser. A 227, 288 (1955).
C. Reeves, Thesis, University of Cambridge, England, 1957.
I. L. Cooper and R. McWeeny, J. Chem. Phys. 45, 226 (1966).
B. T. Sutcliffe, J. Chem. Phys. 45, 235 (1966).
C. M. Reeves, Commun. ACM 9, 276 (1966).
R. McWeeny and B. T. Sutcliffe, Methods of Molecular Quantum Mechanics, Academic Press, London (1969), p. 163.
G. H. F. Diercksen and B. T. Sutcliffe, Theor. Chim. Acta 34, 105 (1974).
B. Roos, in Computational Techniques in Quantum Chemistry and Molecular Physics, Eds. G. H. F. Diercksen, B. T. Sutcliffe and A. Veillard, D. Reidel, Dordrecht, Holland (1975), p. 251.
I. Shavitt, in Modern Theoretical Chemistry, Vol. 3, Ed. H. F. Schaefer III, Plenum Press, New York (1977), p. 189.
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Pauncz, R. (1979). Calculation of the Matrix Elements of the Hamiltonian; Nonorthogonal Spin Functions. In: Spin Eigenfunctions. Springer, Boston, MA. https://doi.org/10.1007/978-1-4684-8526-4_11
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DOI: https://doi.org/10.1007/978-1-4684-8526-4_11
Publisher Name: Springer, Boston, MA
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