Ab Initio Investigation of the Structures and Properties of Polyaminoborane
✍ Scribed by Jacquemin, Denis; Perpète, Eric A.; Wathelet, Valérie; André, Jean-Marie
- Book ID
- 120379661
- Publisher
- American Chemical Society
- Year
- 2004
- Tongue
- English
- Weight
- 149 KB
- Volume
- 108
- Category
- Article
- ISSN
- 1089-5639
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📜 SIMILAR VOLUMES
This book is intended as a guide to the ab initio calculation of molecular structure and properties. It provides the necessary working information to enable the non-specialist to use and understand electronic structure methods and related computing technology, despite the high level of sophisticatio
We have investigated the structural, elastic and electronic properties of the anti-perovskite TlNCa 3 using ab initio calculations within the generalized gradient approximation and the local density approximation for the exchange-correlation potential. The lattice constant, bulk modulus, elastic con