Computation of the interaction energies of benzene - naphtalene dimers – finished

The benzene - naphtalene dimers in different orientations mean a bigger challange for quantum chemical methods than the benzene - benzene dimers. The aim of this research is to provide a quantum chemical method which can accurately and efficiently handle these systems as well. In the framework of the "Önálló feladat" chemical engineer MSc subject, the students shall compute the interaction energies of the complexes at the equilibrium geometry with the newest theoretical methods; scan the potential curves, or potential surfaces; and calculate dispersion coefficients. They shall compare the interaction energies computed with different methods to reference interaction energies from highly accurate computations. They shall compare the potential curves computed with different methods to the potential curve from the most accurate computation selected according to the previous tests. They shall compare the computed dispersion coefficients as far as possible to literary values or to values from highly accurate computations.

Project owner:
Mezei Pál Dániel (Fizikai Kémia és Anyagtudományi Tanszék)
Web address:
Szervetlen és Analitikai Kémia Tanszék (VBK-IAACHEM)