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  • 1
    ISSN: 1432-2234
    Keywords: Electron pair distribution
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Electron pair distribution functions are analyzed for a variety of SCF+CI wavefunctions, for a range of simple molecules. The statistical correlation between electrons of like spin introduced by the antisymmetry requirement on the many-electron wavefunction is contrasted with the manner in which unlike-spin electron correlation is introduced through the inclusion of configuration interaction.
    Type of Medium: Electronic Resource
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  • 2
    ISSN: 1432-2234
    Keywords: UHF spin densities ; CI method for improving ∼ ; Spin densities, UHF ∼
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Limited Configuration Interaction wave functions based on Unrestricted Hartree-Fock natural orbitals are found to be easy to compute and to give much more satisfactory spin densities than are provided by techniques currently in use.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    Journal of Mathematical Physics 33 (1992), S. 174-177 
    ISSN: 1089-7658
    Source: AIP Digital Archive
    Topics: Mathematics , Physics
    Notes: In supersymmetric quantum mechanics, the differential equations corresponding to exactly solvable potentials may be treated by algebraic methods. By use of a system of geodesic polar coordinates on a Riemannian manifold, and subsequent transformation to a Schrödinger equation with a potential in two ways, it is demonstrated that the local behavior of the exactly solvable potentials considered in supersymmetric quantum mechanics corresponds to isotropic harmonic oscillator and Pöschl–Teller potential problems.
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 1 (1980), S. 69-75 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The use of modified virtual orbitals is studied in a systematic conventional CI procedure which offers considerable potential in regard to convergence and extension to larger systems. The method is applied to the HCN molecule by using 37 basis functions, and analysis of energy expectation values, together with the one-electron density, yields some insight into the physical content of CI wavefunctions.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
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  • 5
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 102 (1995), S. 3123-3128 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Quantum-deformed algebra (q-DA) of the O(4) dynamical symmetry of the U(4) group is studied in respect of the vibrational spectra of diatomic molecules. It is shown that, as in the case of the U(6) group for nuclei, the q-deformation parameter in Uq(4)&supuline;Oq(4) must also be complex for any meaningful gain in going from the classical to the q-deformed algebra. Application is made to the ground electronic state (X 1Σ+g) of the H2 molecule. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 6
    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 Coulomb correlation hole distribution function has been computed with respect to various reference centers in the HCN molecule, using standard SCF+CI type wave functions. The extent to which statistical correlation between unlike-spin electrons is introduced into an SCF wave function through the inclusion of configuration interaction has been assessed by an examination of the range and depth of such holes, and compared with the behavior of analogous Fermi distribution functions. Our results show that the range of Fermi correlation is consistently longer than that of the corresponding Coulomb correlation.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
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  • 7
    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 radial Schrödinger equation for the Kratzer molecular potential is equivalent to that of a radial Coulomb problem with an effective (nonintegral) value of rotational angular momentum. The radial Coulomb and the Morse oscillator problems provide different realizations of the algebra so(2,1), whereby the Casimir operators of the Coulomb and Morse oscillator problems are related to the angular momentum quantum number and to the energy, respectively. These relationships permit mappings between the Kratzer molecular potential and the Morse oscillator potential such that the vibrational energy levels of a Kratzer potential with a fixed rotational angular momentum quantum number may be mapped onto degenerate vibrational levels of a set of displaced Morse oscillators. The ground vibrational level of the Kratzer potential is mapped onto the ground vibrational level of a specific Morse oscillator and the remaining (infinite) set of higher vibrational levels are mapped onto degenerate states of displaced Morse oscillators, corresponding to systematic unit increase in the number of bound vibrational levels and successive decrease in equilibrium separation. This behavior is contrasted with that of the finite set of displaced Morse potentials arising as supersymmetric partner potentials to a given parent Morse potential, where there is a systematic unit decrease in the number of bound vibrational levels and a successive increase in equilibrium separation. © 1994 John Wiley & Sons, Inc.
    Type of Medium: Electronic Resource
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  • 8
    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: Local Coulomb correlation hole distribution functions may be used to assess the extent to which electron correlation effects are present in large scale SCF + CI wave functions. From a set of modified virtual orbitals, ordered according to their interaction with the SCF configuration, we have constructed a limited SCF + CI wave function with improved convergence characteristics with respect to that formed from the canonical virtual orbital set. These wave functions, of the same size yet with different energies, have been used to examine the range and depth of local Coulomb correlation holes in FCN. In all cases, the depth of the local Coulomb hole is no more than 10% or so of that of the corresponding Fermi hole, and the range Fermi correlation is generally less than that of Fermi correlation. This is particularly marked in the high density regions around the nuclei. The significance of our results is discussed in relation to a recent proposal for the incorporation of Coulomb correlation into the local exchange method.
    Additional Material: 8 Tab.
    Type of Medium: Electronic Resource
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