Abstract
It is well known that the Hartree-Fock method gives only an approximation to the correct total energy and wave function of a system. Unless heavy atoms are present in the system, which would require a relativistic treatment, the exact energy and wave function can be obtained only by solving the Schrödinger equation of the problem
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References
K. A. Brueckner, Phys, Rev. 100, 36 (1955);
J. Goldstone, Proc. R. Soc. London, Ser. A 239, 267 (1957);
H. Primas, in: Modern Quantum Chemistry (O. Sinanoglu, ed.), Vol. 2, Academic Press, New York (1965);
R. Ahlrichs, Theor. Chim. Acta 35, 59 (1974);
J. A. Pople, R. Seeger, and R. Krishnan, Int. J. Quantum Chem., Quantum Chem. Symp. 11, 149 (1977).
C. Moller and M. S. Plesset, Phys. Rev. 46, 618 (1934);
J. Paldus and J. Ci’lek, Adv. Quant. Chem. 9, 105 (1975);
E. Kapuy, Z. Csépes, and C. Kozmutza, Int. J. Quantum Chem. 23, 981 (1983);
J. A. Pople, M. J. Frisch, B. T. Luke, and J. S. Binkley, Int. J. Quantum Chem., Quantum Chem. Symp. 17, 307 (1983).
J. Čížek, J. Chem. Phys. 45, 4256 (1966);
J. Čížek, Adv. Quantum Chem. 3, 35 (1969);
J. Čížek and J. Paldus, Int. J. Quantum Chem. 5, 359 (1971);
J. Paldus and J. Čížek, Adv. Quantum Chem. 9, 105 (1975).
G. H. Wannier, Phys. Rev. 52, 191 (1934).
S. Suhai, Quantenmechanische Untersuchungen an quasi-eindimen-sionalen Festkorpern (Quantum Mechanical Investigations of Quasi-One-Dimensional Solids), point 2, p. 39, Habilitation Thesis, University Erlangen-Nürnberg (1983).
E. I. Blount, Solid State Phys. 13, 305 (1962).
J. Des Cloizeaux, Phys. Rev. 135A, 685, 598 (1964);
M. Kertész and G. Biczo, Phys. Status Solidi B 60, 249 (1973).
W. Förner, Beiträge zur Untersuchung der Elektronenkorrelation in großen Molekülen und Polymeren (Contributions to the Investigation of Electron Correlation in Large Molecules and Polymers), Thesis, University Erlangen-Nürnberg (1985).
S. F. Boys, in: Quantum Theory of Atoms, Molecules and the Solid State ( P.-O. Löwdin, ed.), p. 253, Academic Press, New York-London (1966).
W. Förner, J. Čížek, P. Otto, J. Ladik, and E. O. Steinborn, Chem. Phys. 97, 235 (1985).
For a review see W. Kutzelnigg, in: Methods of Electronic Structure Theory ( H. F. Schaefer III, ed.), p. 129, Plenum Press, New York-London (1977).
S. T. Epstein, in: Perturbation Theory and its Application in Quantum Mechanics ( C. H. Wilcox, ed.), p. 49, Wiley-Interscience, New York-London (1974).
For further details see: J. Ladik, in: Recent Advances in the Quantum Theory of Polymers (J.-M. André, J.-L. Brédas, J. Delhalle, J. Ladik, G. Leroy, and C. Moser, eds.), p. 155, Springer-Verlag, Berlin-New York-Heidelberg (1980).
S. Suhai, Point 3, p. 49 in Reference 5; and Reference 26.
D. Pines, Elementary Excitations in Solids, p. 146, W. A. Benjamin Inc., New York (1964).
F. Beleznay, S. Suhai, and J. Ladik, Int. J. Qunatum Chem. 20, 683 (1981).
T. Koopmans’, Physica 1, 104 (1933).
Y. Toyozawa, Prog. Theor. Phys. (Kyoto) 12, 422 (1954).
A. B. Kunz, Phys. Rev. B 6, 2427 (1972).
J. T. Devreese, A. B. Kunz, and T. C. Collins, Solid State Commun. 11, 670 (1972).
D. J. Mickish, A. B. Kunz, and T. C. Collins, Phys. Rev. B 9, 446 (1974).
S. T. Pantelides, D. J. Mickish, and A. B. Kunz, Phys. Rev. B 10, 2602 (1974).
M. Inone, C. K. Manutte, and S. Wang, Phys. Rev. B 2, 539 (1970).
S. Suhai, Phys. Rev. B 27, 3506 (1983).
J. Ladik, in: Electronic Structure of Polymers and Molecular Crystals ( J.-M. André and J. Ladik, eds.), Plenum Press, New York-London (1975).
S. Suhai and J. Ladik, J. Phys. C 15, 4327 (1982).
W. J. Hehre, R. F. Stewart, and J. A. Pople, J. Chem. Phys. 51, 2657 (1960);
R. Ditchfield, W. Hehre, and J. A. Pople, J. Chem. Phys. 54, 1724 (1971).
S. Huzinaga, J. Chem. Phys. 51, 2657 (1969).
W. Kotos and C. C. Roothaan, Rev. Mod. Phys. 32, 219 (1960).
W. Kotos and L. Wolniewicz, J. Chem. Phys. 41, 3663 (1964).
L. F. Mattheis, Phys. Rev. 123, 129 (1961);
J. W. Moskowitz, J. Chem. Phys. 38, 677 (1963).
S. Suha1 (unpublished result).
D. H. Liskov, J. M. Mckelvey, C. F. Bender, and H. F. Schaefer III, Phys. Rev. Lett. 32, 933 (1974).
M. Seel, P. Bagus, and J. Ladik, J. Chem. Phys. 77, 3123 (1982).
C. R. Fincher, JR., C. E. Chen, A. J. Heeger, A. G. Macdiarmid, and J. B. Hastings, Phys. Rev. Lett. 48, 100 (1982).
S. Suhai, J. Chem. Phys. 73, 3843 (1980).
A. Karpfen and R. Holler, Solid State Commun. 37, 179 (1981).
J. L. Brédas, R. R. Chance, R. Silbey, and G. P. Durand, J. Chem. Phys. 75, 255 (1981).
S. Sulla’, Chem. Phys. Lett. 96, 619 (1983) (effect of correlation); unpublished results (interaction among PA chains).
W. J. Hehre, R. F. Stewart, and J. A. Pople, J. Chem. Phys. 51, 2657 (1969).
R. Ditchfield, J. W. Hehre, and J. A. Pople, J. Chem. Phys. 54, 726 (1971).
J. Brinkley, R. A. Whiteside, P. C. Hariharan, R. Seeger, and J. A. Pople, Gaussian 76 program, QCPE 368.
S. Suhai (unpublished).
P. S. Bagus, J. Pacansky, and W. Wahlgren, J. Chem. Phys. 67, 619 (1977).
See, for instance, B. Hudson and B. Kohler, Annu. Rev. Phys. Chem. 25, 437 (1974).
S. Etemat, A. J. Heeger, L. Lanchlan, T.-C. Chung, and G. Macdiarmid, Mol. Cryst. Liq. Cryst. 77, 431 (1981).
J. Ladik, in: Electronic Structure of Polymers and Molecular Crystals ( J.-M. André and J. Ladik, eds.), p. 23, Plenum Press, New York-London (1975).
S. Suhai, Int. J. Quantum Chem., Quantum Biol. Symp. 11, 223 (1984).
For references on the geometry of DNA B see Chapter 2.
S. Suhai, Phys. Rev. B 27, 3506 (1982);
S. Suhai, Int. J. Quantum Chem. 23, 1239 (1983).
See, for instance, I. Tinoco, JR., J. Chem. Phys. 33, 1352 (1960);
I. Tinoco, JR., J. Chem. Phys. 34, 1067 (1961).
H. Devoe and I. Tinoco, JR., J. Mol. Biol. 4, 500 (1962).
J. Čížek, W. Forner, and J. Ladik, Theor. Chim. Acta 64, 107 (1983).
J. M. Foster and S. F. Boys, Rev. Mod. Phys. 32, 300 (1969).
C. Edminston and K. Ruedenberg, Rev. Mod. Phys. 34, 457 (1963).
J. Pipek, Int. J. Quant. Chem. 27, 527 (1983).
W. Ferner, J. Ladik, P. Otto, and J. Čížek, Chem. Phys. 97, 251 (1985).
F. Coester and H. Kummel, Nucl. Phys. 7, 477 (1960).
O. Sinanoölu, J. Chem. Phys. 36, 706 (1962);
O. Sinanoölu, Adv. Chem. Phys. 6, 315 (1964).
See the third Reference of 10.
See the first Reference of 10.
C. F. Bender, J. Comput. Phys. 9, 547 (1972).
J. Paldus, M. Takahashi, and R. W. H. Cho, Phys. Rev. B 30, 4267 (1984);
M. Takahashi, J. Čížek, and J. Paldus, Phys. Rev. A 30, 2193 (1984).
P. W. Anderson, Phys. Rev. 109, 1492 (1958).
R. S. Day, J. Ladik, and F. Martino, Chem. Phys. Lett. 81, 494 (1981).
J. Ladik, Int. J. Quantum Chem. 23, 1073 (1983).
R. S. Day and F. Martino, Chem. Phys. Lett. 84, 86 (1981);
B. Gazdy, M. Seel, and J. Ladik, Chem. Phys. 86, 41 (1984).
K. F. Berggren and F. Martino, Phys. Rev. 184, 484 (1969);
M. Bénard and J. Paldus, J. Chem. Phys. 72, 6546 (1980);
M. Seel, P. S. Bagus, and J. Ladik, J. Chem. Phys. 77, 3123 (1982).
C.-M. Liegener and J. Ladik, Phys. Lett. 107A, 79 (1985).
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Ladik, J.J. (1988). Electronic Correlation in Polymers. In: Quantum Theory of Polymers as Solids. Springer, Boston, MA. https://doi.org/10.1007/978-1-4684-5233-4_6
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