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  • 1
    Electronic Resource
    Electronic Resource
    The “invariance principle” in approximate molecular orbital theories (1975)
    Springer
    Theoretical chemistry accounts 40 (1975), S. 297-302 
    Details
    ISSN: 1432-2234
    Keywords: Differential overlap ; Invariance principle ; Hybrid atomic orbitals
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The widely used invariance “principle” of approximate MO theories is shown to be physically unreasonable and formally unnecessary. The use of ZDO-type schemes in an internally-defined orbital basis is proposed to replace this restrictive principle.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00668335
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Molecular integrals in the approximate calculation of electronic structure (1977)
    Springer
    Theoretical chemistry accounts 46 (1977), S. 291-305 
    Details
    ISSN: 1432-2234
    Keywords: Neglect of differential overlap
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract A self-consistent set of new proposals is made for the calculation of the largest molecular integrals over orthogonal hybrid orbitals used in “neglect of differential overlap” schemes.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00554514
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Unrestricted Hartree-Fock functions for the carbon and fluorine atoms (1981)
    Springer
    Theoretical chemistry accounts 58 (1981), S. 155-162 
    Details
    ISSN: 1432-2234
    Keywords: Hartree-Fock ; Carbon ; Fluorine
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract An attempt to solve the Hartree-Fock equations for the (non-relativistic) carbon and fluorine atoms is reported. No constraints are placed on the minimisation of the parametrised energy function arising from the use of the finite expansion method within the single determinant model of atomic electronic structure except those implicit in the expansion method itself.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00550429
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    Paper (German National Licenses)
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  • 4
    Electronic Resource
    Electronic Resource
    Virtual orbitals (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 793-801 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: It is shown that the conventional concepts based on the use of the HOMO and LUMO are founded on very questionable assumptions. In particular, it is shown both theoretically and computationally that the LUMO of almost all neutral atoms and molecules is a continuum function with energy zero. The LUMO of any SCF calculation is an artifact of the basis-expansion method. A proposal is made for the identification of the pair donor and pair acceptor orbitals which play the true role of the HOMO and LUMO. © 1996 John Wiley & Sons, Inc.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
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    Paper (German National Licenses)
  • 5
    Electronic Resource
    Electronic Resource
    Orbital energies: The aufbau principle and Koopman's theorem in the UHF method (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 31 (1987), S. 251-268 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560310206
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    Paper (German National Licenses)
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  • 6
    Electronic Resource
    Electronic Resource
    Broken symmetry in the electronic structure of the ferrocene molecule (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 43 (1992), S. 197-207 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Attempts to calculate the metal-ring distance in the ferrocene molecule using a well-tried minimal basis reveal serious deficiencies in the minimal-basis SCF model of the electronic structure of organometallics. It is found that the lowest state of the molecule in this approximation is a triplet and that there is a whole manifold of “states” in the ground-state region that have broken spatial symmetry and high-spin multiplicity.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560430203
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    Paper (German National Licenses)
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  • 7
    Electronic Resource
    Electronic Resource
    Effective core potentials and the structures of metallocenes (1995)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 53 (1995), S. 309-319 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The use of effective core potentials in the calculation of the geometrical parameters of the ferrocene molecule and its heavier analogs is reported. It is shown that a critical factor in these calculations is the efective core-core (ECC) potential and, in the absence of ECCs for first-row atoms that are involved in short bonds, calculations of the geometrical parameters are not reliable. Good agreement with experimental geometries may be obtained by using the Los Alamos ECPs for atoms of the second and higher rows of the periodic table at the MP2 level. DFT calculations have been performed and found to give numerical results comparable to MP2 in the same basis. © 1995 John Wiley & Sons, Inc.
    Additional Material: 8 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560530307
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    Paper (German National Licenses)
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  • 8
    Electronic Resource
    Electronic Resource
    Molecular fragments and the hybrid basis (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 173-183 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A method of performing ab initio calculations of the electronic structure of fragments within a larger molecule is reported. The method uses the self-consistent group formalism of McWeeny together with the systematic use of a hybrid atomic orbital basis. The mutual compatibility of these two ideas is stressed and results are given for model calculations on fragments in saturated hydrocarbon chains and rings. © 1996 John Wiley & Sons, Inc.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
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    Paper (German National Licenses)
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