✦ LIBER ✦

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

✍ Scribed by Haruo Hosoya

Publisher: John Wiley and Sons
Year: 1972
Tongue: English
Weight: 500 KB
Volume: 6
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560060502

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✦ Synopsis

Abstract

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 3__d__‐electrons of carbene, ethylene and benzene with varying charge distribution is given.

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A new microscopic model for the quantitative interpretation of solvent effects on molecular eiectrooic spectxa is proposed. The interaction ener& is caicuIated between the solute molecule and a camplet. shell of surrounding solvent nolecutes. The equilibrium configuration is obtained by a procedur