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  • 1
    Electronic Resource
    Electronic Resource
    Ab initio computations of spin-orbit interactions in polyatomic molecules. Splitting of sulfur LII,III states and singlet-triplet transitions in SO2 (1975)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 9 (1975), S. 537-544 
    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: Spin-orbit interactions among the ground and the first few excited electronic states of SO2, are computed with ab initio molecular wave functions and Gaussian atomic orbitals. All spin-other orbits contributions to the matrix elements are included.The computed intensity of the first singlet-triplet transition is found to be in broad agreement with experiment and sensitive to an extension of the configuration interaction expansion of molecular wave functions. Also, the splitting of sulfur LII,III states in SO2 is derived as an example of large spin-orbit interactions among electronic states.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560090316
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Spin-Orbit coupling in aromatic hydrocarbons: A semiempirical evaluation of the radiative lifetimes of naphtalene and anthracene (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 659-668 
    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: Singlet-triplet spin-orbit matrix elements, which govern the lowest 3B1u ← 1Ag transition in typical aromatic molecules like naphtalene and anthracene, are calculated with INDO molecular orbitals and the conventional spin-orbit one-electron hamiltonian. The correct order of magnitude of the triplet radiative lifetimes is obtained for the two molecules, when INDO MO coefficients are referred to a symmetrically orthogonalized basis. The possibility of using the semiempirical Hamiltonian is explored using ab initio wave-functions for a few test cases. Reasonably accurate doublet-doublet and singlet-triplet matrix elements have been computed.
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100409
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Some iterative techniques for large CI matrices. II. Singular systems of linear equations (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 31 (1987), S. 673-684 
    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: An interative technique to solve nearly singular systems of linear equations of quantum chemical interest is described and tested. The solution is split into regular and singular parts, the last being the resonating eigenvector.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560310412
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  • 4
    Electronic Resource
    Electronic Resource
    Some iterative techniques for large CI matrices. I. Excited eigenvalues (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 31 (1987), S. 663-672 
    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: Iterative methods for computing eigenvalues and eigenvectors of large symmetric matrices are discussed using the language of multidimensional partitioning technique. New variants are proposed and found useful particularly for the computation of highly excited states of CI matrices.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560310411
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  • 5
    Electronic Resource
    Electronic Resource
    One-Electron properties from approximate LCAO-SCF wave functions (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 223-232 
    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: Approximate and ab initio molecular wave functions are obtained using Gaussian expansions of different length for the Slater orbitals. The expectation values of several one-electron operators are obtained and the accuracy of different wave functions discussed.
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070208
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  • 6
    Electronic Resource
    Electronic Resource
    Spin-orbit interaction in polyatomic molecules: Ab initio computations with Gaussian orbitals (1974)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 8 (1974), S. 941-950 
    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: Standard sets of Gaussian atomic orbitals (STO-3G, STO-4.31G) are used to evaluate spin-orbit coupling constants in linear molecules (CO2+, NNN) and spin-orbit effects on singlet-triplet transition intensities in formaldehyde. All spin-other orbit effects have been included. In all cases spin-other orbit interactions form a large fraction of the matrix elements. Simple formulae to evaluate spin-orbit one- and two-electron integrals over atomic orbitals are presented. Standard molecular integral programs can be used for the computation of spin-orbit integrals.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560080609
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  • 7
    Electronic Resource
    Electronic Resource
    The PPP model of alternant cyclic polyenes with modified boundary conditions (1995)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 55 (1995), S. 347-359 
    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 extension of the PPP Hamiltonian for alternant cyclic polyenes to noninteger values of the pseudomomentum by imposing modified boundary conditions is discussed in detail. It is shown that a computer program for periodic boundary conditions can be easily adapted to the new boundary conditions. Full CI computations are carried out for some low-lying states of the PPP model of altemant cyclic polyenes (CH)N, (N even) at half-filling. The energy values obtained by using periodic (Bloch) and antiperiodic (Möbius) orbitals are used to perform energy extrapolations for N → ∞. © 1995 John Wiley & Sons, Inc.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560550406
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  • 8
    Electronic Resource
    Electronic Resource
    Self consistent molecular orbital calculations on polyatomic molecules: Gaussian approximation for two-electron integrals (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 497-503 
    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 MO-LCAO-SCF treatment is performed on water, ammonia and methane using a recently proposed approximate method.The procedure is found capable of predicting total and orbital energies in close agreement with the results of accurate computations using double ζ basis sets of Slater type orbitals.A comparison is made with the results of similar approximate ab initio procedures.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050503
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  • 9
    Electronic Resource
    Electronic Resource
    Padé algorithm for the computation of static and dynamic second-order properties by large-scale CI expansion (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 1393-1404 
    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: By introducing a finite basis, the inhomogeneous equations of perturbation theory are approximated by systems of linear equations. We present and discuss a Padé-type algorithm suitable for large-order systems and having better convergence properties than the classical Jacobi procedure.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560180605
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