Ab Initio Quantum Simulation in Solid State Chemistry
โ Scribed by Roberto Dovesi; Bartolomeo Civalleri; Roberto Orlando; Carla Roetti; Victor R. Saunders
- Publisher
- John Wiley and Sons
- Year
- 2005
- Weight
- 8 KB
- Volume
- 36
- Category
- Article
- ISSN
- 0931-7597
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๐ SIMILAR VOLUMES
Two charge-conserving integral approximations are presented, one for nqlecting and another for approximating the less important integrals that arise in quantum chemicsl calculations on molecular systems. Results are presented for test calculations on ethylene and glycine.
## Abstract __Ab initio__ and molecular mechanics studies of LiPF~6~ and the interaction of the salt with the poly(ethylene oxide) (PEO) oligomer dimethylether have been performed. Optimized geometries and energies of Li^+^/PF~6~^โ^ complexes obtained from quantum chemistry revealed a preference fo