Electronic and vibrational transitions in minerals: Applications of density functional theory
β Scribed by D. M. Sherman
- Book ID
- 118771628
- Publisher
- Springer-Verlag
- Year
- 1996
- Tongue
- English
- Weight
- 37 KB
- Volume
- 23
- Category
- Article
- ISSN
- 0342-1791
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The AICO molecule has been experimentally characterized as a strong complex with a large red-shift of the Vco stretching mode. Post Hartree-Fock ab initio methods including the treatment of correlation effects have predicted this molecule to be a weakly bound van der Waals complex, and were not able
Harmonic vibrational frequencies of several small organic molecules which were used to validate the scaled quantum mechanical (SQM) force field procedure of Pulay et al. were calculated using six popular density functional (DR) methods and compared with experimental results. The combination of Becke