Polycyclic aromatic hydrocarbons, also known as PAHs, have been studied by scientists for over a century. Besides their large volume and low molecular weight, past findings say 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.<br/>In our work, several ground states of various spin multiplicities of structures of polycyclic hydrocarbons are studied using the quantum chemistry method known as Atomic Population of Effectively Localized Electrons (APELE)[1], with the KP16/B13 functional[2]. Results indicate that there is validity in future applications of these using the method of APELE[3].<br/><br/>

Local electron correlation treatment calculations and odd electrons study of polycyclic aromatic hydrocarbons using the kp16/b13 density functional

Macromolecular Chemistry: The Second Century

[Author Benefits](https://scimeetings.acs.org/?utm_source=pubs_content_marketing&utm_medium=website&utm_campaign=0320_MCF_NPI_Launch_Spring_Homepage&ref=pubs_content_marketing)

[How to use SciMeetings](https://storage.googleapis.com/dl.morressier.com/acs/SciMeetings-ACSSpring2020-HowToGuide_M3020-Final.pdf)

[Frequently Asked Questions](https://storage.googleapis.com/dl.morressier.com/acs/SciMtng_ACSNMSp2020_FAQ_M3120_Final.pdf)

ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.