Refinement of molecular interaction parameters of AMBER force field for CO <inf>2</inf> and 2-methylimidazolate complexes

• Main Authors: P. Puphasuk, T. Remsungnen
• Other Authors: Khon Kaen University
• Format: Article
• Published: 2018
• Subjects: Chemistry; Engineering; Materials Science; Mathematics; Physics and Astronomy
• Online Access: https://repository.li.mahidol.ac.th/handle/123456789/13958
• Institution: Mahidol University

The intermolecular interaction between CO 2 and 2-Methylimidazole has been derived by modifying the parameters of AMBER force field to ab initio single point energies. Each energy is obtained at HF/6-31G(d). The influence of basis set superposition error (BSSE) has been taken into consideration. We found that the BSSE correction is required for obtaining the reliable interaction energies. The Levenberg-Marquardt algorithm is used for parameters refinement. These new parameters are found to be able to represent QM data better than the original AMBER parameters. Copyright © 2012 American Scientific Publishers.