Encoding valence electron configuration, hybridization and geometry of atomic entities with a semantic markup system

Abstract

Hybridization and geometry of various atomic entities belong to s-block, p-block, d-block and f-block elements are determined through a unique AXLE code programmed in Java. The AXLE code describes valence electronic configuration of atomic orbitals of atom entities individually. The hybridization and geometry of atom entities based on AXLE information are visualized in a GUI along with their elemental properties. The system generates a report in XML with the details of electronic environment, bonding status, hybridization and its geometry for neutral and various ionic states of atomic entities.