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  • Computational Chemistry and Molecular Modeling  (31)
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  • 1
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 13 (1978), S. 455-456 
    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
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  • 2
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 623-632 
    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: New theoretical developments based upon hypervirial analysis of enclosed systems are given. Systems which obey unsymmetrical boundary conditions are analyzed. Several results which were given by the authors in two previous communications are generalized.
    Additional Material: 1 Ill.
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  • 3
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 673-676 
    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 energy of a linearly perturbed enclosed system is calculated by way of the hypervirial methodology in the semiclassical limit. Solutions of this equation are compared with the exact as well as with WKB approximate results for the harmonic oscillator model.
    Additional Material: 1 Tab.
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  • 4
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 741-751 
    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 quantum-mechanical virial theorem is analyzed for those systems which obey nontrivial boundary conditions and for approximate wave functions. The conditions that trial functions have to fulfill are set up in order that every expression derived from the virial theorem can be properly used.
    Additional Material: 3 Tab.
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  • 5
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 533-543 
    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: Previous results on the hypervirial analysis of confined systems are extended. Periodic potentials are discussed and an efficient alternative way to solve the Mathieu equation is proposed.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
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  • 6
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 591-594 
    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 time-dependent Schrouml;dinger equation for the oscillator H = α(t)p2 + β(t)x2 + γ(t)x is exactly solved. The time evolution operator is easily obtained by means of an operator algebra and the quantum-mechanical equations of motion. The problem is reduced to solving the classical equations of motion. The method is shown to apply to multidimensional oscillators.
    Type of Medium: Electronic Resource
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  • 7
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 61-65 
    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 Riccati equation is shown to be suitable for obtaining implicit approximate analytic expressions for the eigenvalues of quantum-mechanical systems. The Hamiltonian operator H = (1/2)p2 - (Z/r) + λr2 is used as a test example, and the resulting formulae are modified to deal with the Zeeman effect in hydrogen.
    Additional Material: 2 Tab.
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  • 8
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994), S. 645-654 
    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 interaction of the CO2 molecule with a single palladium atom has been studied by means of a linear combination of Gaussian type orbitals-density functional (LCGTO-DF) method, as implemented in the code deMon. Local and nonlocal functionals were used. The core electrons of the palladium atom were represented by a model core potential, which includes relativistic effects. Several coordination modes of the CO2 moiety to the Pd atom were studied. They were fully optimized by allowing both electronic and structural relaxation. The calculations indicate a dihapto CO (η2-CO) coordination mode (or mixed Pd—C/Pd—O bonding), of Cs symmetry, as the one of lowest energy. There is a strong charge transfer from Pd to CO2, which produces a large structural change in CO2: It goes from a linear to a bent geometry. The calculated frequencies of CO2 in Pd—CO2 are 689, 1212, and 2018 cm-1 for the bending, symmetric, and asymmetric vibrational modes, respectively. These results agree reasonably with the observed frequencies of CO2 adsorbed on H2O/Pd(110) and Pd(111)/Na surfaces. The η2-CO structure is a likely candidate for the adsorption of CO2 on palladium surfaces, since the asymmetric mode is observed. This mode is dipole allowed in Cs symmetry but dipole forbidden in C2v. The monohapto C (η1-C) coordination mode, of C2v symmetry, was found to be a transition state, 2.2 and 8.4 kcal/mol, for the local and nonlocal levels, respectively, above the (η2-CO) minimum. The η2-O—O mode is not attainable for Pd—CO2; calculations started with this configuration converge to the η2-CO mode, the ground state. This is a quite different picture to that found for Ni—CO2, where the moiety is chemisorbed in the dihapto η2-O—O coordination mode. © 1994 John Wiley & Sons, Inc.
    Additional Material: 3 Ill.
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  • 9
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 15 (1979), S. 731-744 
    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 multiple scattering techniques combined with a statistical exchange potential for the description of the electronic structure of atoms, molecules, and solids depends strongly on the geometry (muffin tin, overlapping spheres, or cellular potentials) and on the form of the electron gas exchange. In this work we compare only the effects of using different geometries. For that purpose we have done calculations on the hydrogen molecular ion and Hartree-type calculations on the hydrogen molecule so that no exchange effects are involved. To avoid arbitrariness in the choice of the sphere sizes we propose a nonempirical criterion that consists of using the set of radii that will minimize the charge in the interstitial region of the molecule or cluster. Some arguments are given to justify this criterion, and to clarify the differences between cellular, overlapping spheres, and muffin-tin geometries. It is found that the cellular geometry gives a very good description around the equilibrium internuclear distance. However, for most systems of interest, exchange will be present. Thus, we have done, for comparison, the calculation on H2 using Xαβ statistical exchange. It is shown through this calculation that some of the correlation energy may be obtained by redefining the molecular orbitals in terms of non-paired-spins spatial orbitals, this formulation being required to obtain the correct free-atom limit.
    Additional Material: 6 Ill.
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  • 10
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 14 (1978), S. 231-237 
    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 to improve trial wave functions is given in terms of the off-diagonal hypervirial theorem. This procedure is closely related to the optimum scaling method which is valid for the diagonal hypervirial theorem. The second excited state of the one-dimensional oscillator model is employed as an example, and improved wave functions and expectation values are calculated. The results are compared with previous values based on the diagonal hypervirial theorem.
    Additional Material: 1 Ill.
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