Ab initio theoretical study of the electronic absorption spectra of polycyclic aromatic hydrocarbon radical cations of naphthalene, anthracene and phenanthrene

✍ Scribed by C. Niederalt; S. Grimme; S.D. Peyerimhoff

• Publisher: Elsevier Science
• Year: 1995
• Tongue: English
• Weight: 586 KB
• Volume: 245
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(95)01012-x

✦ Synopsis

Ab initio calculations for the excited states of the positive ions of naphthalene, anthracene and phenanthrene have been carried out to elucidate their absorption spectra in the UV-VIS range (200-1000 nm). With restricted open-shel! Hartree-Fock one-particle basis functions employing double-~" or triple-s r plus polarization AO basis sets and a multi-reference singles and doubles CI, excitation energies of the 7r ~ ~r* states with relative errors generally below 1000 cm -~ are obtained. The frozen o'-core approximation employed provides a good description of the excitation energies and oscillator strengths which are of particular importance for astrophysical implications.