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An LCAO technique has been used for calculating the band structures of the hexaborides of Ca, Sr, Ba and La. The first three of these are shown to have small band gaps. The stability of the metal… (More)
CHILD P,SYCHIATRY: A REFRESHING BREEZE FROM PA. The Commitiee on ALtthorff,ative Spokes~anship .and L~aison ,of the Regional Council of Child Psychiatry (Pennsylvar~ia, New Jersey, Del,aware) has… (More)
Abstract The one-dimensional LCAO tight-binding method was applied to the study of the electronic structure of a model for a regular polymeric orthosilicic acid and its mono-sodium, di-sodium and… (More)
Abstract An LCAO investigation of the electronic structure of lead metal shows that crystal field effects are responsible for the splittings observed, by XPS, in the 6 p states.
Abstract An LCAO method has been used to calculate the energy band structure of cadmium oxide along certain symmetry lines in the Brillouin zone. A satisfactory account of the observed direct and… (More)
Abstract Results of a combined experimental and theoretical study of glasses formed from PbO and SiO, are presented. It is found that, with increasing PbO content, the optical absorption shifts… (More)
Ab initio molecular-orbital calculations show that krypton 4d orbitals must be included to give an adequate description of the bonding; addition of 5s and 5p orbitals does not affect this conclusion.
Ab initio calculations show that ClF3 can be regarded as being derived from ClF with the addition of two fluorine atoms by way of a three-centre bond.
Calculations by the three-dimensional extended Huckel method are presented for β-cristobalite. The valence energy bands in the directions Γ→ X and Γ→ L are found to be narrow and to be separated into… (More)