E Aprà et al 1993 Modelling Simul. Mater. Sci. Eng. 1 297 doi:10.1088/0965-0393/1/3/004
Ab initio Hartree-Fock modelling of zeolites: application to silico-chabazite
E Aprà, R Dovesi, C Freyria-Fava, C Pisani, C Roetti and V R Saunders
Show affiliationsAn ab initio periodic Hartree-Fock study of silico-chabazite is presented. Complete geometry optimization has been performed using both a minimal STO-3G and an extended (split-valence plus polarization functions) basis set; the results are similar to those obtained with a semi-classical approach based on a model potential. The more sophisicated basis set has been adopted for characterizing the ground-state wave-function. The electrostatic potential within the main cavity is calculated and analyzed
- PACS
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71.20.-b Electron density of states and band structure of crystalline solids
- Subjects
- Dates
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Issue 3 (April 1993)
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Ab initio Hartree-Fock modelling of zeolites: application to silico-chabazite
E Aprà et al 1993 Modelling Simul. Mater. Sci. Eng. 1 297
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