DENSITY-FUNCTIONAL THEORY STUDY OF VIBRATIONAL-SPECTRA OF ANTHRACENE NEUTRAL AND RADICAL-CATION

Ab initio Hartree-Fock and Becke 3-Lee-Yang-Parr (B3LYP) density funct ional theory calculations using 6-31G basis set were carried out to s tudy the vibrational spectra of anthracene neutral (h(30) and d(10)) a nd radical cation (h(10)). We report results of the fundamental vibrat ional frequencies obtained on the basis of the calculations. The assig nments of fundamentals show a one-to-one correspondence between the ob served and calculated fundamentals.