The vibrational spectrum of CaCO3 aragonite: A combined experimental and quantum-mechanical investigation
The vibrational properties of CaCO3 aragonite have been investigated both theoretically, by using a quantum mechanical approach (all electron Gaussian type basis set and B3LYP HF-DFT hybrid functional, as implemented in the CRYSTAL code) and experimentally, by collecting polarized infrared (IR) refl...
| Main Authors: | , , , , , |
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| Format: | Journal Article |
| Published: |
American Institute of Physics
2013
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| Online Access: | http://hdl.handle.net/20.500.11937/6114 |