Examining the accuracy of density functional theory for predicting the thermodynamics of water incorporation into minerals: The hydrates of calcium carbonate
The thermodynamics of water incorporation into calcium carbonate to form hydrates has been computed quantum mechanically using density functional theory (DFT). The structure of both the hydrated and the anhydrous phases are accurately reproduced by pure-DFT, hybrid Hartree–Fock/DFT, and DFT-D2 (long...
| Main Authors: | , , , |
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| Format: | Journal Article |
| Published: |
American Chemical Society
2013
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| Online Access: | http://hdl.handle.net/20.500.11937/33836 |