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Energy levels for perturbed Morse oscillators (1980)

Requena, A. ; Peña, R. ; Serna, A.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 17 (1980), S. 931-942

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ISSN: 0020-7608

Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Notizen: 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.

Zusätzliches Material: 9 Tab.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/qua.560170508

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Digitale Medien

Vibrational-rotational levels of diatomic RKR potentials (1984)

Requena, A. ; Zuñiga, J. ; Peña, R.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 25 (1984), S. 677-686

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ISSN: 0020-7608

Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Notizen: 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.

Zusätzliches Material: 5 Tab.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/qua.560250406

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Perturbation for a rigid rotator in an electric field (1982)

Requena, A. ; Peña, R. ; Serna, A.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 22 (1982), S. 1263-1270

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ISSN: 0020-7608

Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Notizen: 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.

Zusätzliches Material: 5 Tab.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/qua.560220609

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