Development of the isotropic site-site potential for exchange repulsion energy and combination with the isotropic site-site potential for electrostatic part

摘要

We extended the previously reported isotropic site-site potential for the exchange part [D. Yokogawa, Chem. Phys. Lett. 515, 179 (2011)]10.1016/j.cplett. 2011.08.094 and combined it with isotropic site-site potential for the electrostatic part. To treat complex systems, such as excited-state molecules and metal complexes, multi-configuration self-consistent field method was employed. The method was applied to the calculation of intermolecular interactions between H_2O and aromatic compounds, namely, p-nitoroaniline, imidazolium cation, and cyclopentadienyl anion. The potential thus obtained was combined with the extended reference interaction site model and the three-dimensional reference interaction site model for the calculation of the solvation structure. The present method gave reasonable intermolecular interactions and solvation structures at ground and excited states.