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  • 1
    Electronic Resource
    Electronic Resource
    Gaussian expansion method for molecular integrals of molecular properties (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 1-11 
    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 finite Gaussian Expansion method for molecular integrals proposed by Taketa, O-ohata and Huzinaga has been extended to the integrals of molecular properties. The integral formulas of so-called moment, field and field gradient integrals have been derived. It has been numerically shown that in order to evaluate the field and the field gradient integrals based on Slater type orbitals, eight- or ten-term Gaussian expansions are sufficient but this method fails to attain sufficient effective numbers for the moment integrals.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050102
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Molecular integrals of relativistic effects with Gaussian-type orbitals (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 379-379 
    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.560100214
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Methods of composite molecular wave functions. I. Variational principle and multiconfiguration SCF theory (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 897-908 
    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 Silverstone-Stuebing variational principle for the discontinuous wave functions of one-electron systems is generalized for many-electron systems. The variational functional of energy takes real or complex value. The condition that it is real is given. Using the generalized variational principle, a multiconfiguration SCF theory for the composite molecular wave function is formulated. According to the theory, we may divide the whole space into space-filling cells, solve the SCF equations in each cell and build up the wave functions of the system by gathering the wave functions obtained in the cells. For use in the basis-set expansion method, the SCF equations are rewritten as matrix forms in which only one- and two-center integrals appear if an expansion center is located in each cell.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560200413
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    Paper (German National Licenses)
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  • 4
    Electronic Resource
    Electronic Resource
    Molecular integrals of relativistic effects with gaussian-type orbitals (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 365-381 
    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 mathematical analysis is presented of molecular integrals of relativistic interactions in molecules. The integrals are based on Gaussian-type orbitals and include those arising from variation of electron mass with velocity, one-electron Fermi contact interaction, electron spin-same-orbit interaction, electron spin-nuclear spin interaction, electron spin-spin contact interaction, electron spin-other-orbit interaction, electron spin-spin dipolar interaction and electron orbit-orbit interaction. The integrals are expressed in suitable forms for use in computer. It is also pointed out that the integrals are written essentially in terms of the overlap, nuclear attraction, electron repulsion, or field integrals.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070218
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  • 5
    Electronic Resource
    Electronic Resource
    A new finite element scheme for instability analysis of thin shells (1976)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 10 (1976), S. 145-170 
    Details
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: This paper describes a new finite element scheme for the analysis of instability phenomena of arbitrary thin shells. A computationally efficient procedure is proposed for calculating the non-linear stiffness and tangential stiffness matrices for a doubly-curved quadrilateral element defined by co-ordinate lines. The essential feature is the explicit addition of the non-linear terms into the rigid-body motion of the element. Thus the non-linear and tangential element stiffness matrices can easily be generated by transforming the generalized element stiffness matrix for linear analysis, and the non-linear terms of these matrices are separated into a number of component terms multiplied by the rigid-body rotations. These component terms can be stored permanently and used to calculate efficiently the non-linear and tangential stiffness matrices at each iteration. Illustrative examples are presented which confirm the validity of the present approach in the analysis of instability phenomena of thin plates and shells.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620100112
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  • 6
    Electronic Resource
    Electronic Resource
    Finite element analysis of non-stationary one-dimensional random diffusion problems (1982)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 18 (1982), S. 1045-1054 
    Details
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: A finite element analysis of a class of non-stationary random diffusion problems is considered. By using the one-dimensional heat equation with random initial condition and random external excitation, the statistical numerical formulation is presented. Two typical numerical examples are given for somewhat simplified problems by which the validity of the finite element scheme is discussed. The results obtained by the finite difference scheme are also shown.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620180708
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  • 7
    Electronic Resource
    Electronic Resource
    Molecular integrals of Breit interaction over Laguerre Gaussian-type functions (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 42 (1992), S. 751-759 
    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 Breit interaction consists of two interactions of the magnetic and the retardation terms. The molecular integrals involving the former interaction are shown to be reduced to the familiar integrals of the Coulomb repulsion. The integrals involving the latter interaction are formulated over the Laguerre Gaussian-type functions and some advantages of the formulation are discussed. Bayman's gradient formula of the solid spherical harmonic is generalized to include the gradient of the homogeneous solid spherical harmonic.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560420415
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    Paper (German National Licenses)
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