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Volumn 70, Issue 4, 1997, Pages 727-735

Analysis of Chemical Phenomena by Solving the Constrained Hartree-Fock Equation, III. Influence of Geometry Change on the Energy of π Electrons in Conjugated Hydrocarbons

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EID: 0001338479     PISSN: 00092673     EISSN: None     Source Type: Journal    
DOI: 10.1246/bcsj.70.727     Document Type: Article
Times cited : (6)

References (44)
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    • For Pan II. see Ref. 36.
    • For Pan II. see Ref. 36.
  • 13
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    • note
    • An eigenfunction ensures that the wave function is that of a standing wave for the physical state defined by the Hamiltonian (in this case, an SCF Hamiltonian).
  • 17
    • 3342900729 scopus 로고
    • a) N. Bjömå, J. Phys. B, 4, 424 (1971); J. Phys. B, 5, 721 (1972); J. Phys. B, 5, 732 (1972);
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    • a) N. Bjömå, J. Phys. B, 4, 424 (1971); J. Phys. B, 5, 721 (1972); J. Phys. B, 5, 732 (1972);
    • (1972) J. Phys. B , vol.5 , pp. 721
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    • a) N. Bjömå, J. Phys. B, 4, 424 (1971); J. Phys. B, 5, 721 (1972); J. Phys. B, 5, 732 (1972);
    • (1972) J. Phys. B , vol.5 , pp. 732
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    • D. R. Hartree, Proc. Cambridge Philos. Soc., 24, 89 (1928); V. Fock, Z. Phys., 61, 126 (1930); C. C. J. Roothaan, Rev. Mod. Phys., 23, 69 (1951).
    • (1928) Proc. Cambridge Philos. Soc. , vol.24 , pp. 89
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    • 34250926854 scopus 로고
    • D. R. Hartree, Proc. Cambridge Philos. Soc., 24, 89 (1928); V. Fock, Z. Phys., 61, 126 (1930); C. C. J. Roothaan, Rev. Mod. Phys., 23, 69 (1951).
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    • D. R. Hartree, Proc. Cambridge Philos. Soc., 24, 89 (1928); V. Fock, Z. Phys., 61, 126 (1930); C. C. J. Roothaan, Rev. Mod. Phys., 23, 69 (1951).
    • (1951) Rev. Mod. Phys. , vol.23 , pp. 69
    • Roothaan, C.C.J.1
  • 34
    • 84865942079 scopus 로고    scopus 로고
    • The scale error (γ) is the difference of the scale factor (η) from I (γ= η-1)
    • The scale error (γ) is the difference of the scale factor (η) from I (γ= η-1).
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    • H. Ichikawa and K. Sameshima, Bull. Chem. Soc. Jpn., 63, 3248 (1990); H. Ichikawa and Y. Ebisawa, J. Am. Chem. Soc., 107, 1161 (1985).
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    • note
    • 0 corresponds to the energy of the dissociation of a single bond. This is because π-electronic energy does not include the effect of nuclear displacement.
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    • ed by O. Chalvet, R. Daudel, S. Diner, and J. R. Malrieu, Reidel, Dordrecht
    • K. Ruedenberg, "Localization and Delocalization in Quantum Chemistry," ed by O. Chalvet, R. Daudel, S. Diner, and J. R. Malrieu, Reidel, Dordrecht (1975), Vol. 1, pp. 223-245.
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    • Ruedenberg, K.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.