𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Ab initio calculated electron densities for tetrahedral sheet [H2Si2O5]∞in phyllosilicates

✍ Scribed by Ľ. Benco; Ľ. Smrčok

Book ID
104662173
Publisher
Springer-Verlag
Year
1994
Tongue
English
Weight
582 KB
Volume
21
Category
Article
ISSN
0342-1791

No coin nor oath required. For personal study only.

✦ Synopsis

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.

📜 SIMILAR VOLUMES

Ab initio calculation of inner-sphere re
Ab initio calculation of inner-sphere reorganization energy for the Fe2+ (H2O)6/Fe3+ (H2O)6 electron transfer system
✍ Yuxiang Bu; Shuxiang Liu; Xinyu Song 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 460 KB

Two new models, and application of the ab initio MO method, for computing the inner-sphere reorganization energy (RE) of the hydrated ions participating in electron transfer reactions in solution and at electrodes are presented. The inner-sphere RE was calculated for the low-lying state ( ST0/6A,,)