Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Density Functional Theory Study of Vibrational Spectra of Anthracene Neutral and Radical Cation

  • Published : 1996.08.20
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Abstract

Ab initio Hartree-Fock and Becke 3-Lee-Yang-Parr (B3LYP) density functional theory calculations using 6-31G* basis set were carried out to study the vibrational spectra of anthracene neutral (h10 and d10) and radical cation (h10). We report results of the fundamental vibrational frequencies obtained on the basis of the calculations. The assignments of fundamentals show a one-to-one correspondence between the observed and calculated fundamentals.

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