Calculation on Empirical Model of Chemical Properties of Phosphate Glass for MOS Capacitor

Abstract

The frontier-electron theory based on extended Hückel calculation is applied to a ring cluster molecule to model a hygroscopic reaction in phosphate glass. It is shown that H+ rather than OH- plays a more important role in the reaction.

Adsorption of CO<sub>2</sub> and H<sub>2</sub> on Cu and Zn Micro-Cluster Surfaces Studied by Quantum Chemistry and Theory of Absolute Reaction Rates

“…Until recently, however, only light elements have been covered, with little coverage of heavy metal elements. In 2007, PM6 was introduced as a platform for semi empirical molecular orbital calculation [11][12][13] and is now commercially available (Ryoka system Inc. [14]. In contrast, semi empirical molecular orbital theory gives much more accurate quantitative values of molecular parameters.…”