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Time-dependent density functional study on the electronic excitation energies of polycyclic aromatic hydrocarbon radical cations of naphthalene, anthracene, pyrene, and perylene

โœ Scribed by Hirata, So; Lee, Timothy J.; Head-Gordon, Martin


Book ID
118158016
Publisher
American Institute of Physics
Year
1999
Tongue
English
Weight
304 KB
Volume
111
Category
Article
ISSN
0021-9606

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Ab initio theoretical study of the elect
โœ C. Niederalt; S. Grimme; S.D. Peyerimhoff ๐Ÿ“‚ Article ๐Ÿ“… 1995 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 586 KB

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