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

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

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. W...

Full description

Saved in:
Bibliographic Details
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
Tags: Add Tag
No Tags, Be the first to tag this record!
Institution: Mahidol University
Description
Summary: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.

Similar Items