Titlebook: Excited States in Quantum Chemistry; Theoretical and Expe Cleanthes A. Nicolaides,Donald R. Beck Book 1979 D. Reidel Publishing Company, Do

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Forschungsförderung der Europäischen Unionand characteristics, i.e. valence-shell or Rydberg states (or a mixture thereof) or those corresponding to inner-shell excitations, for example. Furthermore such methods should be applicable equally well to the study of valence-shell or inner-shell ionization as well as to the calculation of shake-u

delta-waves

Angelika Albert Dipl. Psychologin,Ralf Bürgyin atoms and small molecules. We start with the formal . cluster expansion of the wave-function and we analyze the various correlation effects which appear in the wave-function whose . is dictated by first order perturbation theory. I.e. only single and pair symmetry adapted correlation functions ar

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Es ist wie im Wohnzimmer, aber trotzdem Unitant correlation effects and then computes them efficiently and accurately. The emphasis is on the correct evaluation of the transition matrix element and not of the exact Schrödinger equation for initial and final wave-functions. The theory is implemented through Configuration-Interaction technique

Arbitrary

https://doi.org/10.1007/978-3-662-57749-3or the understanding of the electronic structure of the system. Actually it is not just a single type of spectroscopy but represents rather a spectrum of spectroscopies. The incident radiation may be varied both in type and energy. The most frequent excitation sources are UV radiation (HeI line at 2

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Ansgar Klein,Hans-Josef Legrand,Thomas Leiffor calculations on excited states of molecules. They represent neither a review nor an original article. Consequently the bibliography is limited to a few essential references. Limitations of space permit only a brief discussion of the main ideas. We shall refer the reader to the literature for num

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Implikationen und Schlussfolgerung,ctrometry. Much early work [1] on ionization potentials, photoionization cross sections, chemical shifts etc. relied on semiempirical models. It was also recognized early [2] that ground state Hartree-Fock . orbital energies (according to Koopmans’ theorem) can with some success be used as measures

Left-Atrium

Roh Pin Lee,Stephan Meschke,Maria Nicklases this a timely subject to review. The wide range of atoms treated and the accuracies required place stringent demands on any comprehensive theory, forcing it to consider effects of relaxation, relativity, radiation, correlation, nuclear size and the bulk. To date, there is no theory capable of tre

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