https://doi.org/10.1140/epjd/e2019-100079-6
Regular Article
Theoretical investigation on interactions of H2 absorption to CuXe cations I and II
1
Institute of Computational Materials Science, School of Physics and Electronics, Henan University, Kaifeng 475004, P.R. China
2
National Demonstration Center for Experimental Physics and Electronics Education, School of Physics and Electronics, Henan University, Kaifeng 475004, P.R. China
a e-mail: lxying@vip.henu.edu.cn
Received:
12
February
2019
Accepted:
28
May
2019
Published online:
16
August
2019
Geometries, stabilities and interactions of H2-absorption to CuXe cations at CCSD(T) theoretical level were investigated. T-shaped stable structures of H2-absorption to Cu or Xe atoms with different dissociation energies were found for CuXe+. Analysis of electron density functions, delocalization index and AIM theory suggest the partial covalent character and vdW character for three-atom Cu⋯H2 and Xe⋯H2 interactions. For CuXe2+, investigations show the break of H–H bonding upon H2-absorption and it could be considered as H2XeCu2+. All the interactions were visualized by independent gradient model analysis.
Key words: Molecular Physics and Chemical Physics
© EDP Sciences / Società Italiana di Fisica / Springer-Verlag GmbH Germany, part of Springer Nature, 2019
