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  • Computational Chemistry and Molecular Modeling  (6)
  • 1
    Electronic Resource
    Electronic Resource
    Energy levels for perturbed Morse oscillators (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 931-942 
    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 energy levels and perturbation expansions for the expectation values of arbitrary powers of position for a perturbed Morse oscillator are obtained by application of the hypervirial and Hellmann-Feynman theorems, solely in terms of the unperturbed energy. We obtain expressions for the first-order corrections for (1 - e-aq )m for 4 ≤ m ≤ 8 and the expressions to second and third order for the quartic perturbation. A numerical application to the CO molecule is made.
    Additional Material: 9 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560170508
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Perturbation for a rigid rotator in an electric field (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 1263-1270 
    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 behavior of a rigid rotor perturbed by an electric field is studied. An hypervirial calculation, to obtain the perturbation series without calculation of the perturbed wavefunctions, is used to determine the Stark-shifted eigenvalues. A numerical estimation of the m equals; 0 → m = 1 transition for the lowest vibrational state (v = 0) and the first rotational state (J = 1) for the HF and DF molecules using Padé approximants is made.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560220609
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Perturbative virtual SCF CI treatment for energy levels of coupled oscillator systems (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 49-60 
    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 perturbative SCF CI treatment to obtain energy levels of coupled oscillator systems is proposed. The method uses the virtual SCF basis set, and the SCF equations are solved by means of a perturbative treatment that provides the diagonal matrix elements involved in the CI calculation. The off-diagonal matrix elements are calculated using a commutation relationship derived from exact quantum theorems. Numerical results for several systems are obtained and compared with those from others SCF, SCF CI, and variational treatments.
    Additional Material: 8 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360107
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    Paper (German National Licenses)
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  • 4
    Electronic Resource
    Electronic Resource
    Hypervirial SCF treatment for vibrational energy levels of triatomic molecules (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 511-516 
    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 SCF method for the calculation of energy levels of triatomic molecules is applied using the hypervirial perturbative procedure for solving the coupled equations. This treatment allows to obtain in a recursive way the energy corrections and the expectation values required in the SCF treatment, avoiding the explicit calculation of the wave functions. A numerical application is made to the SO2 and O3 molecules, comparing our results with those obtained by other methods.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320411
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    Paper (German National Licenses)
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  • 5
    Electronic Resource
    Electronic Resource
    Vibrational-rotational levels of diatomic RKR potentials (1984)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 25 (1984), S. 677-686 
    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 vibration-rotation levels for the diatomic RKR potential curve are solved using both perturbational and variational approaches. To obtain any-order correction of the energy from unperturbed parameters, an iterative scheme is formulated in the hypervirial framework. Variational calculations are carried out upon a rotationless Morse oscillator basis set and using a transformation technique to treat the effective potential energy function. Numerical results for the RbH X 1Σ+ state are obtained. The accuracy of the energy levels is tested by solving the Schrödinger equation by a numerical procedure.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560250406
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    Paper (German National Licenses)
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  • 6
    Electronic Resource
    Electronic Resource
    Ab initio calculations of intermolecular potentials. The ground state of the Ar—H2 van der Waals molecule (1985)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 6 (1985), S. 39-45 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Hartree-Fock computations of the potential surface of Ar—H2 have been carried out and supplemented with calculations of the dispersion energy, with use of the counterpoise method to remove the basis set superposition error. The collinear and perpendicular bisector geometries are considered. The resulting potentials agree quite well with the actual experimental data.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540060107
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    Paper (German National Licenses)
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