Can I read Role of Kinetic Exchange and Coulomb Interaction in Bonding of Hydrogen Molecular Systems and Excited States on EtoBox?

Role of Kinetic Exchange and Coulomb Interaction in Bonding of Hydrogen Molecular Systems and Excited States by Hendzel, Maciej; Spałek, Józef is a scholarly article available to read on EtoBox.

What is Role of Kinetic Exchange and Coulomb Interaction in Bonding of Hydrogen Molecular Systems and Excited States about?

We present a detailed investigation of the electronic structure and bonding characteristics of hydrogen-based molecular systems (\ch{H2+}, \ch{H2}, \ch{H2-}) using the Exact Diagonalization Ab Initio (EDABI) approach within the framework of combined first- and second-quantization. By analyzing the relative contributions of kinetic exchange and effective Coulomb interactions, we provide a comprehensive understanding of covalency, atomicity, and ionicity as a function of interatomic distances. Our approach leverages exact solutions of the extended Heitler-London model to quantify these interactions, extending the analysis to the discussion of properties of excited states and the dissociation limit to these molecules. The findings reveal significant differences in bonding characteristics, particularly highlighting the stability and bonding nature of the neutral \ch{H2} molecule compared to its ionic counterparts. This study not only enhances an understanding of molecular interactions in hydrogen systems but also demonstrates the potential of the EDABI approach in developing more accurate computational models in quantum chemistry.

Author

Hendzel, Maciej; Spałek, Józef

Published

2024

Language

EN