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The electronic structure and vibrational frequencies of the stable C76 isomer of D2 symmetry

✍ Scribed by Giorgio Orlandi; Francesco Zerbetto; Patrick W. Fowler; David E. Manolopoulos

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
458 KB
Volume
208
Category
Article
ISSN
0009-2614

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✦ Synopsis

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.

πŸ“œ SIMILAR VOLUMES

On the structure and vibrational frequen
On the structure and vibrational frequencies of C24
✍ Jan M.L. Martin; Jamal El-Yazal; Jean-Pierre FranΓ§ois πŸ“‚ Article πŸ“… 1996 πŸ› Elsevier Science 🌐 English βš– 554 KB

Several structures of C24 have been studied using different density functional methods. Using the B3LYP (Becke 3parameter Lee-Yang-Parr) method, fingerprint-quality infrared spectra have been computed for all species. The computed geometries differ substantially from those obtained at the SCF level