Electronic and vibrational spectra of matrix isolated anthracene radical cations - Experimental and theoretical aspects

摘要: Radical cations of anthracene have been formed by vapor phase electron impact followed trapping in an argon matrix at 12 K. Visible/ultraviolet and infrared absorption spectra the run. Significant differences band intensities between neutral cationic observed. The effects photolysis added CCl4 studied their influence on correlated with known visible bands attributable to cation. Theoretical calculations using Pariser–Parr–Pople intermediate neglect differential overlap methodologies high level multireference perturbation configuration interaction, specifically modified for spectroscopic applications, performed. Both approaches predict previously observed photoelectron spectrum well. For optical absorption, match experimental is also good, but there are notable two predicti...