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Electronic Transition of Ferrocenium: Neon Matrix and CASPT2 Studies

Fulara, Jan and Filipkowski, Karol and Maier, John P.. (2017) Electronic Transition of Ferrocenium: Neon Matrix and CASPT2 Studies. Journal of Physical Chemistry C, 121 (20). pp. 10694-10697.

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Official URL: http://edoc.unibas.ch/58296/

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Abstract

Electronic absorptions of ferrocenium starting at 632.5 nm were measured in a 6 K neon matrix following mass-selective deposition of the ions. The spectrum shows clear vibrational structure and provides the best-yet resolved view of the electronic states of this cation. The absorption system is identified as the 1 2E1′ ← X 2E2′ transition (D5h symmmetry) on the basis of vertical excitation energies and oscillator strengths calculated at the CASPT2 level. Vibrational bands in the spectrum are assigned with the aid of the ground-state frequencies calculated with the DFT method.
Faculties and Departments:05 Faculty of Science > Departement Chemie > Chemie > Physikalische Chemie (Maier)
UniBasel Contributors:Maier, John Paul and Fulara, Jan and Filipkowski, Karol
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:American Chemical Society
ISSN:1932-7447
e-ISSN:1932-7455
Note:Publication type according to Uni Basel Research Database: Journal article
Identification Number:
Last Modified:05 Jan 2018 12:44
Deposited On:05 Jan 2018 12:44

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