TOPOLOGICAL FEATURES OF THE ELECTRON DENSITY DISTRIBUTION IN COVELLITE: POSITION Cu1.

Abstract

The synthesized sample of covellite was investigated by NQR 63,65Cu methods. The experimentally determined values of the quadrupole frequency νQ and the asymmetry parameter η have been used to study the distribution of electron density in the region of the quadrupole nuclei in position Cu1. It is found that Cu-S bond in position Cu1 is ionic, and the gap LUMO-HOMO decreases with increasing temperature.

Keywords

• nuclear quadrupole resonance (nqr)
• electric field gradient (efg)
• quadrupole parameters
• ab initio calculations of electronic structure
• electron density distribution