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  • 2020-2022
  • 1970-1974  (108)
  • 1890-1899
  • 1973  (108)
  • Computational Chemistry and Molecular Modeling  (108)
  • 101
    Electronic Resource
    Electronic Resource
    Modified Cartesian Gaussian functions and their use in quantum chemistry (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 1021-1028 
    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 general formula for the electron-electron repulsion integral in the modified Cartesian Gaussian basis set derived in Ref. [1] is simplified. A general relation between the standard and modified CG functions is given. A possible use of the modified CG functions to quantum chemical calculations which include the correlation factor rij2 is indicated.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070516
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  • 102
    Electronic Resource
    Electronic Resource
    Masthead (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973) 
    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
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070601
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    Paper (German National Licenses)
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  • 103
    Electronic Resource
    Electronic Resource
    Spin-free quantum chemistry. XII. Coarse structure magnetic theorySupported by the National Science Foundation, Washington, D.C., and the Robert A. Welch Foundation, Houston, Texas. (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 1051-1061 
    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 coarse structure magnetic theory presented here is a reformulation of conventional magnetic theory which emphasizes the spin-free (i.e., the coulombic) nature of the electron-electron interaction. We show that the magnetic properties of a system for which fine and hyperfine structure can be neglected depend only on the energy spectrum of a spin-free Hamiltonian. As an example, we treat the Heisenberg linear chain.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070603
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  • 104
    Electronic Resource
    Electronic Resource
    Spin-free quantum chemistry. XIV. The infinite interaction range model for ferromagnetism (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 1077-1090 
    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 infinite interaction range model (IIRM) for ferromagnetic systems is presented in its spin-free formulation. In this formulation the states are labelled by partitions which provide a natural variable for thermodynamic computation. We have extended the calculations of Kittel and Shore by computing to a practical thermodynamic limit (N ∼ 100,000). The heat capacity, magnetic susceptibility and the magnetization of the first two functions exhibit a critical temperature while the magnetization is zero at zero field for all temperatures. Spontaneous magnetization is obtained by linear extrapolation from high field or equivalently by a polarized partition function. Relationships are explored among IIRM, the Heisenberg model and the mean field model. Application to IIRM of the Yang-Lee condition for a phase transition yields a critical temperature identical to that obtained by the direct calculation.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070605
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  • 105
    Electronic Resource
    Electronic Resource
    Ab initio Hartree-Fock calculations of electronic wave functions for the c 3πu state of H2 (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 1175-1182 
    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: Theoretical electronic wave functions, potential curves, and expectation values of some one-electron properties are given for the c3IIu state of the hydrogen molecule. The calculations are carried out by the matrix Hartree-Fock method and use a 2-center basis of Slater-type orbitals. A total energy of -0.7292 a.u. is obtained in the best calculation. Our potential curve is reasonably consistent with that calculated by Browne, but we have examined the region of small internuclear distances (those at and below Re for the ground state) more extensively than any previous calculation. At R ≦ 1.6 a.u. our calculated potential curve is in excellent agreement with experiment.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070612
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  • 106
    Electronic Resource
    Electronic Resource
    Half-Projected and Projected Hartree-Fock Calculations for Singlet Ground States. i. four-Electron Atomic Systems (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 687-698 
    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 half-projected Hartree-Fock function (HPHF) for singlet states is defined as a linear combination of two Slater determinants, which contains only spin eigenfunctions with even quantum number. Using a self-consistent procedure based on the generalized Brillouin's theorem, the RHF, HPHF and PHF functions are deduced for the ground states of the Li-, Be, B+, and C2+ systems, in a limited basis set. It is found that the HPHF function yields better energy values than the RHF function, very close to that of the PHF one. The HPHF scheme seems thus to be useful as a substitute for the PHF model, specially in the case of large electronic systems in which the latter method becomes unmanageable.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070406
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  • 107
    Electronic Resource
    Electronic Resource
    Group theoretical methods for determining permitted terms of the electronic states of complexes in crystals. III. The use of plethysm for classification of the permitted terms of impurity complexes in crystal (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 739-743 
    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 procedure for the use of the plethysm operation for classification of the permitted electronic terms of impurity complexes in a crystal is presented. The cases of polyatomic symmetrical complexes are discussed as examples.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070411
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  • 108
    Electronic Resource
    Electronic Resource
    Projection between basis sets: A means of defining the electronic structure of functional subunits (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 1045-1050 
    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 general problem of the transfer of the representation of a set of orthonormal functions from one basis to a different, nonequivalent one is considered and specialized to a matrix formulation convenient for use in molecular electronic structure calculations. A procedure is suggested for treating problems where the transfer of representation breaks into a subset of most interest and one of less interest as for example the occupied and virtual orbitals of a Hartree-Fock SCF calculation. These techniques are then applied to obtain a representation of a methyl group from an SCF wave function for methane.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070602
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