Investigation of the Temperature Dependence of the NQR Parameters in Covellite

Abstract

By a method NQR 63,65Cu the synthesized standard of covellite was studied. The experimental values of quadrupole frequency νQ and parameter of asymmetry η were used for research of distribution of electronic density and Laplacian of the electron density in area of quadrupole kernel in position of Cu1. It is set that connection of Cu - S in position of Cu1 is mainly ionic tipe, and size of gap of LUMO - HOMO diminishes with the increase of temperature.

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

“…Таким образом, полученная картина распределения лапласиана электронной плотности (рис. 5) достаточно хорошо соответствует ионному характеру связи [17].…”