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

• المؤلفون الرئيسيون: P. Puphasuk, T. Remsungnen
• مؤلفون آخرون: Khon Kaen University
• التنسيق: مقال
• منشور في: 2018
• الموضوعات: Chemistry; Engineering; Materials Science; Mathematics; Physics and Astronomy
• الوصول للمادة أونلاين: https://repository.li.mahidol.ac.th/handle/123456789/13958

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...