Abstract

We extended the previously reported isotropic site-site potential for the exchange part [D. Yokogawa, Chem. Phys. Lett. 515, 179 (2011)] 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(2)O 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.

Full Text
Published version (Free)

Talk to us

Join us for a 30 min session where you can share your feedback and ask us any queries you have

Schedule a call