The stability of polymorphs of MgCl2 - An ab initio study
Periodic Hartree-Fock calculations show that the layered structures of α- and β-MgCl2 are stable at the HF level; earlier work has suggested this was not so for β-MgCl2. The neglect of correlation leads to a large overestimate of the Cl-Cl interlayer separation and hence of the c lattice parameter....
Guardado en:
| Publicado: |
1997
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| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092614_v278_n4-6_p267_Barrera http://hdl.handle.net/20.500.12110/paper_00092614_v278_n4-6_p267_Barrera |
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