Structure, Bonding, and Spectra of Cyclic Dithia Radical Cations: A Theoretical Study
β Scribed by Maity, Dilip K.
- Book ID
- 127012277
- Publisher
- American Chemical Society
- Year
- 2002
- Tongue
- English
- Weight
- 234 KB
- Volume
- 124
- Category
- Article
- ISSN
- 0002-7863
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The ground state electronic structures and dissociation energies ofthe dialkali halide cations MtM2X+ (M,, M, = Li, Na; X= F, Cl) have been calculated at the HF and post-HF (MPn) levels using a variety of basis sets. The calculated values are in good agreement with the corresponding experimental dat
## Abstract The PPP (__PariserβParrβPople__) method has been used to study the quinolizinium ion (**1**) and the four isomeric bromoquinolizinium ions (**2β5**). The results have been used to interpret their electronic absorption and emission (fluorescence, phosphorescence) spectra. Also, predictio