Opening book details…
Can I read Ab initio calculated electron densities for tetrahedral sheet [H2Si2O5]∞ in phyllosilicates on EtoBox?
Ab initio calculated electron densities for tetrahedral sheet [H2Si2O5]∞ in phyllosilicates by Ľ. Benco; Ľ. Smrčok is a Materials Science article available to read on EtoBox.
What is Ab initio calculated electron densities for tetrahedral sheet [H2Si2O5]∞ in phyllosilicates about?
Periodic ab initio Hartree-Fock LCAO calculations have been carried out on the two dimensional sheet of SiO 4 tetrahedra, representing one of the basic constituting units of layer silicates, using Huzinaga's DZP basis sets. The influence of the basis set on the chemical bonding picture is characterized by Mulliken atomic charges and by electron density maps. Silicon atomic charges + 1.6 [el are more realistic than those ~ + 2.4 lel reported for smaller basis sets. The silicon d orbital population is found to be 0.6 in close agreement with molecular data. Electron density maps indicate the absence of charge density in the center of the ditrigonal cavity. The charge buildup of nonbonding basal oxygen orbitals is directed mainly downwards perpendicular to the sheet plane.
Who reads Ab initio calculated electron densities for tetrahedral sheet [H2Si2O5]∞ in phyllosilicates?
It is typically read by researchers, students, and practitioners in Materials Science.
- Author
- Ľ. Benco; Ľ. Smrčok
- Publisher
- Springer-Verlag; Springer Verlag; Springer Science and Business Media LLC; Society for Mining, Metallurgy and Exploration Inc.; Springer Nature (ISSN 0342-1791)
- Published
- 1994
- Language
- EN
- Field
- Materials Science (Physical Sciences)