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Description of Aromaticity with the Help of Vibrational Spectroscopy: Anthracene and Phenanthrene

✍ Scribed by Kalescky, Robert; Kraka, Elfi; Cremer, Dieter


Book ID
121438956
Publisher
American Chemical Society
Year
2013
Tongue
English
Weight
675 KB
Volume
118
Category
Article
ISSN
1089-5639

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Ab initio theoretical study of the elect
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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