Theoretical and Experimental Chemistry

, Volume 13, Issue 6, pp 545–550 | Cite as

Study of π-electron correlations in even polyenes using canonical and localized orbitals

  • V. A. Kuprievich
  • V. E. Klimenko
  • O. V. Shramko
Article
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Keywords

Localize Orbital 

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Literature cited

  1. 1.
    V. E. Klymenko and O. V. Shramko, “Symmetric and localized solutions of the MC-SCF equations for even polyenes,” International Conference: Exploring the Chemical Bond. New Developments, Vol. 1G, Amsterdam (1976), p. 28.Google Scholar
  2. 2.
    V. A. Kuprievich, V. E. Klimenko, and O. V. Shramko, “Symmetric and localized solutions to the equations of the multiconfiguration self-consistent field theory for even polyenes,” Teor. Eksp. Khim., 12, No. 5, 678–680 (1976).Google Scholar
  3. 3.
    V. A. Kuprievich, V. E. Klimenko, and O. V. Shramko, “Dependence of the correlation energy of even polyenes on the length of the carbon bond,” Teor. Eksp. Khim., 12, No. 6, 732–738 (1976).Google Scholar
  4. 4.
    K. Ruedenberg, “Localized self-consistent field orbitals in atoms and molecules,” in: Modern Quantum Chemistry (ed. by Oktay Sinanglu), Vol. 1, Academic Press (1965).Google Scholar
  5. 5.
    M. V. Bazilevskii, “Best localized description and correlation energy in cyclic polyenes,” Zh. Strukt. Khim., 11, No. 2, 339–349 (1970).Google Scholar
  6. 6.
    B. Levy, “Molecular MC-SCF calculations,” Int. J. Quantum Chem., 4, No. 3, 297–313 (1970).Google Scholar
  7. 7.
    V. A. Kuprievich, “Localization properties of the self-consistent field theory,” in: Quantum Chemistry [in Russian], Shtiintsa, Kishinev (1975), pp. 102–103.Google Scholar
  8. 8.
    V. A. Kuprievich and V. E. Klimenko, “Computation scheme for optimizing multiconfigurational wave functions,” Teor. Eksp. Khim., 12, No. 2, 169–177 (1976).Google Scholar
  9. 9.
    K. Ohno, “The Pariser-Parr-Pople method,” Theor. Chim. Acta, 2, No. 3, 219–227 (1964).Google Scholar
  10. 10.
    A. D. McLachlan, “The pairing of electronic states in alternant hydrocarbons,” Mol. Phys., 2, No. 3, 271–284 (1959).Google Scholar
  11. 11.
    N. S. Ostlund and M. F. Bowen, “Perturbation calculation of correlation energies for polyatomic molecules. I. Initial results,” Theor. Chim. Acta, 40, 175–188 (1975).Google Scholar
  12. 12.
    P. -O. Lowdin, “Quantum theory of many-particle systems. I. Physical interpretations by means of density matrices, natural spin orbitals, and convergence problems in the method of configurational interaction,” Phys. Rev., 97, No. 6, 1474–1489 (1955).Google Scholar

Copyright information

© Plenum Publishing Corporation 1978

Authors and Affiliations

  • V. A. Kuprievich
    • 1
  • V. E. Klimenko
    • 1
  • O. V. Shramko
    • 1
  1. 1.Institute of Theoretical PhysicsAcademy of Sciences of the USSRKiev

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