The vibrational spectrum of [alpha]-AlOOH diaspore: An ab initio study with the CRYSTAL code
The vibrational spectrum of R-AlOOH diaspore has been calculated at the B3LYP level of theory with a double-ú quality Gaussian-type basis set by using the periodic ab initio CRYSTAL code. Harmonic frequencies at the ¡ point and the corresponding 48 normal modes are analyzed and classified in terms...
| Main Authors: | , , , , , |
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| Format: | Journal Article |
| Published: |
American Chemical Society
2007
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| Online Access: | http://hdl.handle.net/20.500.11937/23586 |