Atomic Population of Effectively Localized Electrons of Polycyclic Aromatic Hydrocarbons with the KP16/B13 Density Functional

Abstract

Polycyclic aromatic hydrocarbons, also known as PAHs, have been studied by scientists for over a century. Besides their large volume and low molecular weight, presentations of past findings show that most neutral ground state PAHs possess a closed-shell electronic configuration. Several years ago, newer studies showed that some polycyclic hydrocarbons could have a singlet biradical ground state, showing new, and possibly ground-breaking optical and magnetic properties. If these molecules are proven to be stabilized, this could lead to more applicable organic electronics, nonlinear optics, organic spintronics and photovoltaics, and energy storage devices. Obtaining a physics description using quantum chemistry methods would also be advantageous to the study of the properties of industrial molecules.

In this work, various spin multiplicities of structures of polycyclic hydrocarbons are studied using the quantum chemistry method known as Atomic Population of Effectively Localized Electrons (APELE), with the KP16/B13 functional. Bond length and potential energy calculations of theoretical diatomic carbon were also investigated. Results indicate that there is validity in future applications of these systems using the method of APELE.

The strongly constrained and appropriately normed (SCAN) semilocal density functional was also implemented in Fortran to calculate several noble gases. Calculations were used to make better adjustments to the Kong-Proynov16/Becke13 DFT.