Ab initio SCF MO study of H₆SI₂O₇ at simulated high pressure
Molecular orbital calculations have been successively applied to mineralogical studies of equilibrium molecular geometry, electronic charge distributions, electronic spectra and bulk modulus calculations. To date, these studies have modelled bonding at atmospheric pressure. With the ever increasing...
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| Language: | English |
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2010
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| Online Access: | http://hdl.handle.net/2429/22596 |