Researchers from the Federal University of Minas Gerais in Brazil have revisited a foundational approach in quantum mechanics to better understand molecular bonding, with potential implications for the energy industry. The team, led by Washington P. da Silva, Daniel Vieira, Jonas Maziero, and Edgard P. M. Amorim, has published their findings in the Journal of Chemical Physics.
The study focuses on the Heitler-London (HL) model, one of the earliest approaches to treating molecular systems within the Schrödinger formalism of quantum mechanics. Originally proposed in 1927, the HL model provided a foundational description of covalent bonds and has served as the basis for numerous variational methods. The researchers revisited the analytical calculations of the original HL model, focusing on the hydrogen molecule to understand the qualitative physics of bonding and antibonding states.
The team proposed including electronic screening effects directly in the original HL wave function. They then compared their proposal with variational quantum Monte Carlo (VQMC) calculations, optimizing the electronic screening potential as a function of the inter-proton distance. This approach allowed them to obtain the bond length, binding energy, and vibrational frequency of the H2 molecule.
The practical applications of this research for the energy industry are significant. A deeper understanding of molecular bonding can lead to improved materials for energy storage, more efficient catalysts for chemical reactions, and better designs for solar cells and other energy technologies. By revisiting and refining foundational quantum mechanical models, researchers can provide improved input for constructing new, analytically simple, variational wave functions to describe dissociation or bond formation, which are crucial processes in many energy-related applications.
The research was published in the Journal of Chemical Physics, a peer-reviewed scientific journal covering theoretical and experimental research in all areas of chemical physics.
This article is based on research available at arXiv.