## Abstract We report the __ab initio__ study of twentyβfour azolides derived from pyrrole, imidazole, pyrazole, both triazoles, tetrazole, pentazole, indole and carbazole bearing at the nitrogen atom the groups COMe, CHO, COCF~3~ and CO~2~Me. Theoretical values (isomerism, barriers, dipole moments
Ab initio Study on Spectroscopic Properties of GdF3 and GdCl3
β Scribed by Giuseppe Lanza; Camilla Minichino
- Publisher
- John Wiley and Sons
- Year
- 2004
- Weight
- 58 KB
- Volume
- 35
- Category
- Article
- ISSN
- 0931-7597
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## Abstract Detailed __ab initio__ studies on the electronic structure and optical properties of the heavyβmetal azides have been performed using density functional theory within the generalized gradient approximation. An analysis of band structure, density of states, charge transfer, and bond orde
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