Excited States and Optical Properties of Hydrogen-Passivated Rectangular Graphenes: A Computational Study.

ABSTRACT: In this paper, we perform large-scale electron-correlated calculations of optoelectronic properties of rectangular graphene-like polycyclic aromatic hydrocarbon molecules. Theoretical methodology employed in this work is based upon Pariser-Parr-Pople (PPP) π-electron model Hamiltonian, which includes long-range electron-electron interactions. Electron-correlation effects were incorporated using multi-reference singles-doubles configurationinteraction (MRSDCI) method, and the ground and excited state wave functions thus obtained were employed to calculate the linear optical absorption spectra of these molecules, within the electric-dipole approximation. As far as the ground state wave functions of these molecules are concerned, we find that with the increasing size, they develop a strong di

SUBMITTER: Rai DK 

PROVIDER: S-EPMC6538642 | biostudies-literature | 2019 May

REPOSITORIES: biostudies-literature