A Molecular Orbital Analysis on Helium Dimer and Helium-Containing Materials

Abstract

In order to investigate the helium covalency, molecular orbital calculations were performed for helium dimer and helium-containing La2/3-xLi3xTiO3 perovskite and HeC8 cube. There were orbital overlap between helium 1s orbitals in helium dimer. In HeTi8O12 and HeC8 models, helium had orbital overlap with oxygen and carbon, respectively. From chemical bonding rule, it was concluded that helium can form covalent bonding with oxygen and carbon.