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Density functional calculations of optical excitation energies by a transition-state method

✍ Scribed by A. C. Stückl; C. A. Daul; H. U. Güdel

Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
208 KB
Volume
61
Category
Article
ISSN
0020-7608

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✦ Synopsis

Optical excitation energies of MnO y , CrO 2y , and RuO are calculated using the density 4 4 4 functional methodology. A short outline of some important developments in this theory for the determination of excited-state properties is given. A practical working procedure for the calculation of transition energies including multiplet splitting is described. This method is based on a transition-state approach which is connected, as will be shown, to Slater's transition-state concept. Results obtained by this working procedure are compared to the energy differences between separately converged configurations of ground and excited states and the corresponding multiplet structure, denoted as the ⌬SCF calculation in the following.

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