A Molecular Orbital Analysis on Helium Dimer and Helium‐Containing Materials |
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| Authors: | Taku Onishi |
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| Institution: | 1. Department of Chemistry for Materials and The Center of Ultimate Technology on nano‐Electronics, Mie University, 1577 Kurimamachiya‐cho, Tsu, Mie, Japan;2. Centre for Theoretical and Computational Chemistry (CTCC), Department of Chemistry, University of Oslo, P. O. Box 1033, Blindern, Oslo, Norway |
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| Abstract: | Helium Covalency Chemical bonding rule Dimer Cubic structure 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. |
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