Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 124, Issue 26, Pages 14297-14305Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.0c01719
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Funding
- University Grants Commission, India
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The electronic and optical properties of various polycyclic aromatic hydrocarbons (PAHs) with lower symmetry, namely, benzo[ghi]perylene (C22H12), benzo[a]coronene (C28H14), naphtho[2,3a]-coronene (C32H16), anthra[2,3a]-coronene (C36H18), and naphtho [8, 1,2-abc] coronene (C30H14), were investigated. We performed electron-correlated calculations using screened and standard parameters in the pi-electron Pariser-Parr-Pople (PPP) Hamiltonian, and the correlation effects were included, both for ground and excited states, using multireference singles-doubles configuration-interaction (MRSDCI) method- ology. The PPP model Hamiltonian includes long-range Coulomb interactions, which increase the accuracy of our calculations. The results of our calculations predict that, with the increasing sizes of the coronene derivatives, optical spectra are red-shifted, and the optical gaps decrease. In each spectrum, the first peak representing the optical gap is of moderate intensity, while the more intense peaks appear at higher energies. Our computed spectra are in good agreement with the available experimental data. For the purpose of comparison, we also performed first-principles time-dependent density-functional theory (TDDFT) calculations of the optical gaps of these molecules using Gaussian basis functions and found that they yielded values lower than our configuration-interaction (CI) results.
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