All-Electron First Principles Calculations of the Ground and Some Low-Lying Excited States of BaI.
β Scribed by Evangelos Miliordos; Aristotle Papakondylis; Athanasios A. Tsekouras; Aristides Mavridis
- Publisher
- John Wiley and Sons
- Year
- 2007
- Weight
- 11 KB
- Volume
- 38
- Category
- Article
- ISSN
- 0931-7597
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π SIMILAR VOLUMES
between the two extreme conformations of a keto and an eno form. The keto form is more stable in the gas phase and the eno form is believed to be more stable in solution. We show that the keto form can prevail in nonpolar solvents, but in polar solvents like chloroform, the eno form should be domina
The electronic structure and properties of the carbonyls TiCO, FeCO, and NiCO in the quintuplet, triplet, and singlet ground states and triplet, quintuplet, and triplet first electronic excited states, respectively, were studied using density functional Ε½ . Ε½ . theory DFT methods. The ADF program ve