Article ID Journal Published Year Pages File Type
5394478 Computational and Theoretical Chemistry 2012 11 Pages PDF
Abstract
► Theoretical SCC-DFTB and DFT, MP2 study of neutral 2,2′-bithiophene and 2-phenylthiophene. ► The investigation of the torsional potentials. ► The combination of molecular dynamics geometries with the TD-B3LYP or CIS-ZINDO excitation energies.
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Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
On the applicability of the molecular dynamics SCC-DFTB treatment on optical spectra simulations for thiophene and phenyl containing oligomers
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