A Theoretical Study of Covalent
Bonding Formation Between
Helium and Hydrogen
Taku Onishi
Abstract 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.
Keywords Helium ⋅ Hydrogen ⋅ Molecular orbital ⋅ Covalent bonding
Chemical bonding rule
1 Introduction
It has been recognized that helium cannot form covalent bonding with other atoms
and molecules. It is because helium has the stable closed shell configuration.
Recently, Helgaker et al. demonstrated that helium clusters are not dispersed under
the strong magnetic field [1]. Several types of helium clusters such as He 3 , He 4 and
He 6 were optimized under the circumstance [2]. On the other hand, without magnetic field, many quantum chemical calculations were performed, from the interest
of van der Waals interaction [3–5] and potential energy [6–8]. However, molecular
orbital analysis was not performed for helium clusters and helium-including
clusters. In our previous study, the chemical bonding character of helium dimer
T. Onishi ( ✉ )
Center of Ultimate Technology on Nano-electronics, Mie University, Mie, Japan
e-mail: taku@chem.mie-u.ac.jp; taku.onishi@kjemi.uio.no
T. Onishi
Centre for Theoretical and Computational Chemistry (CTCC), Department of Chemistry,
University of Oslo, Oslo, Norway
T. Onishi
Department of Applied Physics, Osaka University, Osaka, Japan
© Springer International Publishing AG, part of Springer Nature 2018
Y. A. Wang et al. (eds.), Concepts, Methods and Applications of Quantum Systems
in Chemistry and Physics, Progress in Theoretical Chemistry and Physics 31,
https://doi.org/10.1007/978-3-319-74582-4_11
203
Bonding Formation Between
Helium and Hydrogen
Taku Onishi
Abstract 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.
Keywords Helium ⋅ Hydrogen ⋅ Molecular orbital ⋅ Covalent bonding
Chemical bonding rule
1 Introduction
It has been recognized that helium cannot form covalent bonding with other atoms
and molecules. It is because helium has the stable closed shell configuration.
Recently, Helgaker et al. demonstrated that helium clusters are not dispersed under
the strong magnetic field [1]. Several types of helium clusters such as He 3 , He 4 and
He 6 were optimized under the circumstance [2]. On the other hand, without magnetic field, many quantum chemical calculations were performed, from the interest
of van der Waals interaction [3–5] and potential energy [6–8]. However, molecular
orbital analysis was not performed for helium clusters and helium-including
clusters. In our previous study, the chemical bonding character of helium dimer
T. Onishi ( ✉ )
Center of Ultimate Technology on Nano-electronics, Mie University, Mie, Japan
e-mail: taku@chem.mie-u.ac.jp; taku.onishi@kjemi.uio.no
T. Onishi
Centre for Theoretical and Computational Chemistry (CTCC), Department of Chemistry,
University of Oslo, Oslo, Norway
T. Onishi
Department of Applied Physics, Osaka University, Osaka, Japan
© Springer International Publishing AG, part of Springer Nature 2018
Y. A. Wang et al. (eds.), Concepts, Methods and Applications of Quantum Systems
in Chemistry and Physics, Progress in Theoretical Chemistry and Physics 31,
https://doi.org/10.1007/978-3-319-74582-4_11
203