The UHF extension of the quantum theory of valence and bonding
General definitions of the empirical notions of classical chemistry, such as valence and degree of bonding, have been given before. These definitions use the density matrix of the system and can be applied to any type of SCF-LCAO-MO wavefunction, whether ab initio or semiempirical. However, we find...
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1989
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| Acceso en línea: | Registro en Scopus DOI Handle Registro en la Biblioteca Digital |
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| LEADER | 03869caa a22004457a 4500 | ||
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| 001 | PAPER-685 | ||
| 003 | AR-BaUEN | ||
| 005 | 20241016100635.0 | ||
| 008 | 190411s1989 xx ||||fo|||| 00| 0 eng|d | ||
| 024 | 7 | |2 scopus |a 2-s2.0-0042804782 | |
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| 040 | |a Scopus |b spa |c AR-BaUEN |d AR-BaUEN | ||
| 100 | 1 | |a Medrano, J.A. | |
| 245 | 1 | 4 | |a The UHF extension of the quantum theory of valence and bonding |
| 260 | |c 1989 | ||
| 270 | 1 | 0 | |m Medrano, J.A. |
| 504 | |a Natiello, Medrano, (1984) Chem. Phys. Lett., 105, p. 180 | ||
| 504 | |a Natiello, Reale, Medrano, A generalized formalism of the quantum theory of valence and bonding (1985) Journal of Computational Chemistry, 6, p. 108 | ||
| 504 | |a Medrano, Reale, Bochicchio, (1986) J.Mol. Struct. (Theochem), 135, p. 117 | ||
| 504 | |a Mayer, (1983) Chem. Phys. Lett., 97, p. 170 | ||
| 504 | |a Mayer, Towards a ?Chemical? Hamiltonian (1983) International Journal of Quantum Chemistry, 23, p. 341 | ||
| 504 | |a Baker, (1985) Theor. Chem. Acta, 68, p. 221 | ||
| 504 | |a R.C. Bochicchio, to be published; Davidson, (1976) Reduced Density Matrices in Quantum Chemistry, , Academic Press, New York | ||
| 504 | |a Löwdin, 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 (1955) Physical Review, 97, p. 1474 | ||
| 504 | |a Löwdin, On the axioms of quantum theory formulated as a trace algebra (1982) International Journal of Quantum Chemistry, 21, p. 275 | ||
| 504 | |a Armstrong, Perkins, Stewart, Bond indices and valency (1973) Journal of the Chemical Society, Dalton Transactions, p. 838 | ||
| 506 | |2 openaire |e Política editorial | ||
| 520 | 3 | |a General definitions of the empirical notions of classical chemistry, such as valence and degree of bonding, have been given before. These definitions use the density matrix of the system and can be applied to any type of SCF-LCAO-MO wavefunction, whether ab initio or semiempirical. However, we find in this paper that the discussion that has been provided before for the open-shell unrestricted Hartree-Fock (UHF) case [M.A. Natiello, H.F. Reale and J.A. Medrano, J. Comput. Chem., 6 (1985) 108] is incomplete and faulty. We now give the correct derivation for this important case. We show how this statistical population analysis (SPA) relates to the problem of calculating mean occupation numbers of molecular orbitals, and we also give definitions for other magnitudes related to the charge associated with different regions within the molecule. Finally we report the result of application to some selected molecules. © 1989. |l eng | |
| 536 | |a Detalles de la financiación: We are grateful for financial help from CONICET University. | ||
| 593 | |a Departamento de Fisica, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabellon I, 1428 Buenos AiresArgentina | ||
| 700 | 1 | |a Bochicchio, Roberto Carlos | |
| 773 | 0 | |d 1989 |g v. 200 |h pp. 463-470 |k n. C |p J. Mol. Struct. THEOCHEM |x 01661280 |w (AR-BaUEN)CENRE-1043 |t Journal of Molecular Structure: THEOCHEM | |
| 856 | 4 | 1 | |u https://www.scopus.com/inward/record.uri?eid=2-s2.0-0042804782&doi=10.1016%2f0166-1280%2889%2985071-7&partnerID=40&md5=aa4b3ace1d703ad61bacb4de6b158b6e |y Registro en Scopus |
| 856 | 4 | 0 | |u https://doi.org/10.1016/0166-1280(89)85071-7 |y DOI |
| 856 | 4 | 0 | |u https://hdl.handle.net/20.500.12110/paper_01661280_v200_nC_p463_Medrano |y Handle |
| 856 | 4 | 0 | |u https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v200_nC_p463_Medrano |y Registro en la Biblioteca Digital |
| 961 | |a paper_01661280_v200_nC_p463_Medrano |b paper |c PE | ||
| 962 | |a info:eu-repo/semantics/article |a info:ar-repo/semantics/artículo |b info:eu-repo/semantics/publishedVersion | ||
| 963 | |a VARI | ||
| 999 | |c 61638 | ||