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Studies on Rydberg orbitals. IV. Basic formulas for the one-electron perturbation calculation of molecular Rydberg excited states (1972)

Hosoya, Haruo

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 6 (1972), S. 801-817

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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: General expressions are obtained for the energies of complex and real forms of any hydrogenic orbital (n, l, m) in a cluster of point charges of any geometry. This is a perturbation calculation of hydrogenic Rydberg orbitals in a one-electron hard core approximation. A model calculation of 3d-electrons of carbene, ethylene and benzene with varying charge distribution is given.

Additional Material: 6 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560060502

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