EXTENDED HUCKEL THEORY AND MOLECULAR HARTREE-FOCK SCF THEORY
نویسندگان
چکیده
منابع مشابه
Extended Huckel Theory and Molecular Hartree-fock Scf Theory.
In the past several years a wide variety of molecules has been studied by means of the extended Htickel theory, which explicitly includes all overlaps between atomic orbitals and systematic guesses for the elements of the Hamiltonian matrix.1 These studies, in spite of their very approximate nature, have yielded a wealth of chemical information in terms of eigenvalues and eigenvectors: charge d...
متن کاملNonempirical Molecular Orbital Theory from Molecular Hartree-fock Theory.
I Frederic, J., and M. Chevremont, Arch. Biol. (Liege), 63, 109 (1952); Tobioka, M., and J. J, Biesele, J. Biophys. Biochem. Cytol., Suppl. 2, 319 (1956). 2 Cleland, K. W., Nature, 170, 497 (1952). 3 Harman, J. W., and M. Feigelson, Exptl. Cell Res., 3, 47, 509 (1952). 4Raaflaub, J., Helv. Physiol. Pharmacol. Acta, 11, 142, 157 (1953). 6 MacFarlane, M. G., and A. G. Spencer, Biochem. J., 54, 56...
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ژورنال
عنوان ژورنال: Proceedings of the National Academy of Sciences
سال: 1964
ISSN: 0027-8424,1091-6490
DOI: 10.1073/pnas.52.4.890