Determination of Intermolecular Potential Parameters: Theory and Applications
Abstract
Abstract In this study, advanced quantum-mechanical methods are employed to determine the fundamental parameters of intermolecular interaction potentials with high accuracy. Based on the intermolecular potential energy surface data, the parameters for the Lennard-Jones (12 − 6), Morse, and Kihara potentials for the Ar-Ar and Kr-Kr dimers were determined through a fitting procedure. In order to assess the accuracy and reliability of the derived potential parameters, the second and third virial coefficients were calculated. To verify the accuracy of the proposed method, the intermolecular potential energy surface (PES) for Ar-Ar and Kr-Kr dimer molecules was calculated using quantum chemical ab initio methods. Interaction energies for various configurations of the Ar-Ar and Kr-Kr dimers have been evaluated at the CCSD(T) level of theory, employing the aug-cc-pV5Z basis set, extended with bond functions. The results demonstrated a high level of agreement with the experimental data reported in the literature.
Read the paper
Related studies
- Chaos and quantum thermalization
- The Dalton quantum chemistry program system
- Cord Blood Leptin and Adiponectin as Predictors of Adiposity in Children at 3 Years of Age: A Prospective Cohort Study
- Quantitative metabolomics by H-NMR and LC-MS/MS confirms altered metabolic pathways in diabetes
- Stable adiabatic quantum batteries
- A novel self-lipid antigen targets human T cells against CD1c(+) leukemias
Go deeper in Evidence Hub
Evidence Hub adds a study data sheet (design, sample size, evidence level, key numbers), an AI summary and a chat grounded in the paper's text.