Electronic transitions of C{sub 5}H{sup +} and C{sub 5}H: neon matrix and CASPT2 studies
- Department of Chemistry, University of Basel, Klingelbergstarasse 80, CH-4056 Basel (Switzerland)
Two electronic transitions at 512.3 and 250 nm of linear-C{sub 5}H{sup +} are detected following mass-selective deposition of m/z = 61 cations into a 6 K neon matrix and assigned to the 1 {sup 1}Π←X {sup 1}Σ{sup +} and 1 {sup 1}Σ{sup +}←X {sup 1}Σ{sup +} systems. Five absorption systems of l-C{sub 5}H 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 {sup 2}Π to 1 {sup 2}Δ, 1 {sup 2}Σ {sup −}, 1 {sup 2}Σ{sup +}, 2 {sup 2}Π, and 3 {sup 2}Π 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.
- OSTI ID:
- 22676013
- Journal Information:
- Journal of Chemical Physics, Vol. 144, Issue 24; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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