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Electronic transitions of C5H+ and C5H: neon matrix and CASPT2 studies

Fulara, Jan and Nagy, Adam and Chakraborty, Arghya and Maier, John P.. (2016) Electronic transitions of C5H+ and C5H: neon matrix and CASPT2 studies. Journal of Chemical Physics, 144 (24). p. 244309.

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Abstract

Two electronic transitions at 512.3 and 250 nm of linear-C5H+ are detected following mass-selective deposition of m/z = 61 cations into a 6 K neon matrix and assigned to the 1 1Π←X 1Σ+ and 1 1Σ+←X 1Σ+ systems. Five absorption systems of l-C5H with origin bands at 528,7, 482.6, 429.0, 368.5, and 326.8 nm are observed after neutralization of the cations in the matrix and identified as transitions from the X 2Π to 1 2Δ, 1 2Σ −, 1 2Σ+, 2 2Π, and 3 2Π electronic states. The assignment to specific structures is based on calculated excitation energies, vibrational frequencies in the electronic states, along with simulated Franck–Condon profiles.
Faculties and Departments:05 Faculty of Science > Departement Chemie > Chemie > Physikalische Chemie (Maier)
UniBasel Contributors:Maier, John Paul and Nagy, Adam and Fulara, Jan and Chakraborty, Arghya
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:AIP Publishing
ISSN:0021-9606
e-ISSN:1089-7690
Note:Publication type according to Uni Basel Research Database: Journal article
Language:English
Identification Number:
Last Modified:12 Apr 2017 13:57
Deposited On:04 Jul 2016 09:59

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