ChemInform Abstract: Theoretical Infrared Spectra for Polycyclic Aromatic Hydrocarbon Neutrals, Cations, and Anions.
β Scribed by S. R. LANGHOFF
- Book ID
- 112033216
- Publisher
- John Wiley and Sons
- Year
- 2010
- Weight
- 24 KB
- Volume
- 27
- Category
- Article
- ISSN
- 0931-7597
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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 tr