## Abstract IR spectra of pyrope Mg~3~Al~2~Si~3~O~12~, grossular Ca~3~Al~2~Si~3~O~12~ and andradite Ca~3~Fe~2~Si~3~O~12~ garnets were simulated with the periodic __ab initio__ CRYSTAL code by adopting an allβelectron Gaussianβtype basis set and the B3LYP Hamiltonian. Two sets of 17 __F__~1__u__~ Tr
Ab initio quantum-mechanical simulation of the Raman spectrum of grossular
β Scribed by R. Dovesi; L. Valenzano; F. Pascale; C. M. Zicovich-Wilson; R. Orlando
- Publisher
- John Wiley and Sons
- Year
- 2009
- Tongue
- English
- Weight
- 86 KB
- Volume
- 40
- Category
- Article
- ISSN
- 0377-0486
- DOI
- 10.1002/jrs.2144
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