• Interactions between metal cations with $H_{2}$ in the $M^{+}$-$H_{2}$ complexes: Performance of DFT and DFT-D methods

• # Fulltext

https://www.ias.ac.in/article/fulltext/jcsc/128/04/0621-0631

• # Keywords

Interaction; metal cation–dihydrogen complexes; well depth; binding energy; PECs; energy components; DHDF; CCSD(T); SAPT; NBO.

• # Abstract

The interactions between metal cations $(Ni^{+}$, $Cu^{+}$, $Zn^{+})$ and $H_{2}$ molecule have been investigatedin detail using dispersion-corrected and -uncorrected double hybrid density functional (DHDF), gradient correcteddensity functional, ordinary density functional and CCSD(T) methods in conjunction with the correlationconsistent triple-ζ quality basis sets. Structural properties, depth of the potential well and dissociationenergies are calculated using DFT, DFT-D and CCSD(T) methods and are compared with experimental results.A comparative analysis has been made among DFT, DFT-D and CCSD(T) methods with respect to experiments.The energy components of the interaction energy have been estimated by the symmetry-adapted perturbationtheory (SAPT) to analyze the effect of various components on the interaction of the complexes. Thedispersion-corrected DHDF, mPW2PLYP-D method shows the best agreement with the experimental values.An NBO analysis has been performed to understand the orbital participation in metal ligand interaction andcharge transfer process in these complexes.

• # Author Affiliations

1. Graduate School of Information Science, Nagoya University, Chukusa-ku, Nagoya 464-8601, Aichi, Japan
2. Department of Spectroscopy, Indian Association for the Cultivation of Science, Jadavpur, Kolkata 700 032, West Bengal, India

• # Journal of Chemical Sciences

Volume 134, 2022
All articles
Continuous Article Publishing mode

• # Editorial Note on Continuous Article Publication

Posted on July 25, 2019