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The electronic structure and vibrational frequencies of the stable C84 isomer of D2 symmetry: theory and experiment

โœ Scribed by Jovanovic, T.; Koruga, Dj.; Jovancicevic, B.

Book ID
121677362
Publisher
Elsevier Science
Year
2014
Tongue
English
Weight
436 KB
Volume
44
Category
Article
ISSN
0925-9635

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The electronic structure and vibrational
The electronic structure and vibrational frequencies of the stable C76 isomer of D2 symmetry
โœ Giorgio Orlandi; Francesco Zerbetto; Patrick W. Fowler; David E. Manolopoulos ๐Ÿ“‚ Article ๐Ÿ“… 1993 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 458 KB

We report QCFF/PI quantum chemical calculations of the molecular structure, the vibrational frequencies, and the energy ordering of the states at the onset of the electronic spectrum of the Clb isomer of Dz symmetry. Comparison is made with the limited amount of experimental data available.