Effect of the orbital nature of the excited state on the reactivity of phenazine compounds
โ Scribed by V. V. Osipov; M. N. Usacheva; I. I. Dilung
- Book ID
- 112367460
- Publisher
- Springer
- Year
- 1988
- Tongue
- English
- Weight
- 295 KB
- Volume
- 23
- Category
- Article
- ISSN
- 0040-5760
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๐ SIMILAR VOLUMES
Using the natural transition orbital method of Day et al., we propose a method for the calculation of excited states when the ground state is given by a correlated wave function. This method is a natural extension of the electron-hole potential method of Morokuma and Iwata to a correlated system.
A Franck-Condon and ligand field analysis of published spectral data are used to characterize the lowest excited state of Cr 4+ at the distorted tetrahedral sites in Ca2GeO a as dominated by a split component of the 3T: term, with a negligibly small 1E admixture, in contrast to Mg2SiO 4 (forsterite)