Calculation of Electronic Absorption Spectra with Account of Thermal Geometry Fluctuations

3rd International School and Conference on Optoelectronics, Photonics, Engineering and Nanostructures (Saint Petersburg OPEN 2016)

Guzha, Maris V.^1 ; Svitenkov, Andrew I.^1

EScience Research Institute, ITMO University, St. Petersburg

197101, Russia^1

关键词: Application engineering;    Electronic absorption;    Electronic absorption spectra;    Molecular complexes;    Molecular dynamics simulations;    Quantum chemical modeling;    Thermal fluctuations;    Time dependent density functional theory;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/741/1/012130/pdf
DOI  :  10.1088/1742-6596/741/1/012130

来源: IOP

【 摘 要 】

An influence of thermal fluctuations of molecule's geometry on calculated electronic-absorption Vis/Uv spectra is considered. Paper presents the quantum chemical modeling of the electronic-absorption spectra for the collection of graphene samples (44, 56, 60, 68 atoms). The calculations were performed by time dependent density functional theory (TDDFT) method in combination with molecular dynamics (MD) simulation at T=300 K. The noticeable changing of spectra relative to single point TDDFT calculation was discovered for two of four structures. We associate achieved results with perturbation of hydrogen and carbon atoms on the edges of the structures. We believe that suggested methodology will be useful in application engineering researches of novel molecules and molecular complexes.