A Theoretical Study of Covalent Bonding Formation Between Helium and Hydrogen
In order to investigate chemical bonding between helium and hydrogen in the He–H model, coupled-cluster calculations were performed. In this study, three different hydrogen formal charges (positive, neutral and negative) were considered. In the case of positive hydrogen, it has been concluded that covalent bonding is formed between helium 1s orbital and hydrogen 1s orbital. Zero-point vibration energy was smaller than dissociation energy. It has been concluded that positive hydrogen is kept fixed at optimized structure.
KeywordsHelium Hydrogen Molecular orbital Covalent bonding Chemical bonding rule
This work was supported by the Research Council of Norway (RCN) through CoE Grant No. 179568/V30 (CTCC) and through NOTUR Grant No. NN4654 K for HPC resources. The author would like to thank Prof. Trygve Helgaker and Prof. Josef Paldus for valuable comments.
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