An ab initio Hartree—Fock study of silve
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E. Aprà; E. Stefanovich; R. Dovesi; C. Roetti
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Article
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1991
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Elsevier Science
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English
⚖ 607 KB
The electronic structure of crystalline silver chloride has been studied with the ab initio Bartree-Fock program CRYSTAL. Pseudopotentials have been used for describing core electrons. The total energy versus lattice parameter curve was calculated in order to optimize the equilibrium geometry and fo