Abstract
In the treatment given so far we have started with the spin functions and outlined the different methods for their construction. In the second step we have built up the total electronic wave function out of spatial functions and spin eigenfunctions in such a way that it satisfies the antisymmetry principle. So far we have used spin-free Hamiltonians and we observed that the final expressions of the expectation values of the Hamiltonian contain integrals of the Hamiltonian over the spatial functions and the matrix elements of permutations over the spin functions.
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References
J. H. van Vleck and A. Sherman, Rev. Mod. Phys. 7, 167 (1935).
F. A. Matsen, in Group Theory and Applications, Vol. 3, Ed. E. M. Loebl, Academic Press, New York (1975), p. 143.
P. A. M. Dirac, Proc. R. Soc. London B 112, 661 (1926).
W. Pauli, Z. Phys. 31, 765 (1925).
P.-O. Löwdin and O. Goscinski, Int. J. Quantum Chem. 3S, 533 (1970).
H. Weyl, The Theory of Groups and Quantum Mechanics, Dover, New York (1933).
E. P. Wigner, Group Theory and its Application to the Quantum Mechanics of Atomic Spectra, Academic Press, New York (1959).
T. Yamanouchi, Proc. Phys. Math. Soc. Jpn. 20, 547 (1938).
M. Kotani, in: Colloque sur le Calcul des Fonctions d’Onde Moléculaire, Centre National de la Recherche Scientifique, Paris (1958), p. 37.
F. A. Matsen, C R. Acad. Sci. 254, 2298 (1962).
F. A. Matsen and A. A. Cantu, J. Phys. Chem. 73, 2488 (1969).
F. D. Murnaghan, The Theory of Group Representations, Johns Hopkins University Press, Baltimore (1938), p. 94.
F. A. Matsen and R. D. Poshusta, in: Théorie des Groupes en Physique Classique et Quantique, Ed. Th. Kahan, Vol. 3, Dunod, Paris (1965).
R. D. Poshusta and R. W. Kramling, Phys. Rev. 167, 139 (1968).
A. A. Cantu, Mol. Phys. 19, 11.(1970).
W. A. Goddard HI. Phys. Rev. 157, 73, 81 (1967);
W. A. Goddard J. Chem. Phys. 48,450, 5337 (1968);
W. A. Goddard J. Chem. Phys. 51, 1073 (1969).
T. K. Lim, Int. J. Quantum Chem. 9, 981 (1975);
T. K. Lim, Int. J. Quantum Chem. 10, 299 (1976);
T. K. Lim, Int. J. Quantum Chem. 11, 341 (1977).
F. A. Matsen, A. A. Cantu, and R. D. Poshusta, J. Phys. Chem. 70, 1558 (1966).
F. A. Matsen, Adv. Quantum Chem. 1, 59 (1964).
F. A. Matsen, A. A. Cantu, and R. D. Poshusta, J. Phys. Chem. 70, 1558 (1966), Sec. 4.
D. J. Klein and B. R. Junker, J. Chem. Phys. 54, 4290 (1971).
B. R. Junker and D. J. Klein, J. Chem. Phys. 55, 5532 (1971).
R. W. J. Roel, Group Theoretical Methods in Physics, Eds. A. Janner et al, Springer Verlag, Berlin (1976), p. 276; Dissertation, Amsterdam, 1976.
G. Heldmann, Int. J. Quantum Chem. 2, 785 (1968).
L. Pauling, J. Chem. Phys. 1, 280 (1933).
G. A. Gallup, J. Chem. Phys. 48, 1752 (1968);
G. A. Gallup, J. Chem. Phys. 50, 1206 (1969);
G. A. Gallup Int. J. Quantum Chem. 6, 761 (1972).
G. A. Gallup, Adv. Quantum Chem. 7, 113 (1973).
J. J. Sullivan, J. Math. Phys. 9, 1369 (1968);
J. J. Sullivan Phys. Rev. 5, 29 (1972).
D. J. Klein, R. D. Poshusta, B. R. Junker, and F. A. Matsen, Int. J. Quantum Chem. 4S, 141 (1971).
F. Sasaki, Phys. Rev. 138B, 1338 (1965).
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© 1979 Plenum Press, New York
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Pauncz, R. (1979). Spin-Free Quantum Chemistry. In: Spin Eigenfunctions. Springer, Boston, MA. https://doi.org/10.1007/978-1-4684-8526-4_12
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DOI: https://doi.org/10.1007/978-1-4684-8526-4_12
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