TY - JOUR
T1 - C5N2 revisited
T2 - Mass-selective matrix isolation and DFT studies
AU - Smith-Gicklhorn, A. M.
AU - Lorenz, M.
AU - Frankowski, M.
AU - Kołos, R.
AU - Bondybey, V. E.
N1 - Funding Information:
Research funding from the Deutsche Forschungsgemeinschaft as well as support from the Fonds der Chemischen Industrie is gratefully acknowledged. We also thank the EU for financial support within the Research Training Network Reactive Intermediates .
PY - 2002/1/4
Y1 - 2002/1/4
N2 - Experiments employing mass-selected ion deposition in neon matrices confirm that a spectrum with origin near 440 nm, which we have previously reported, indeed corresponds to the C5N2 mass, as tentatively assigned. The spectrum consistently appears when mass 88 is deposited, but is absent when other CmNn species are selected. We discuss the observed spectra in light of the recently reported theoretical density functional calculations, as well as new calculations which we have carried out. Taking into consideration computed band frequencies, observed isotopic shifts, and spectroscopic selection rules, consistent assignments for all the nine observed vibrational frequencies of the carrier can be proposed.
AB - Experiments employing mass-selected ion deposition in neon matrices confirm that a spectrum with origin near 440 nm, which we have previously reported, indeed corresponds to the C5N2 mass, as tentatively assigned. The spectrum consistently appears when mass 88 is deposited, but is absent when other CmNn species are selected. We discuss the observed spectra in light of the recently reported theoretical density functional calculations, as well as new calculations which we have carried out. Taking into consideration computed band frequencies, observed isotopic shifts, and spectroscopic selection rules, consistent assignments for all the nine observed vibrational frequencies of the carrier can be proposed.
UR - http://www.scopus.com/inward/record.url?scp=0037016429&partnerID=8YFLogxK
U2 - 10.1016/S0009-2614(01)01354-9
DO - 10.1016/S0009-2614(01)01354-9
M3 - Article
AN - SCOPUS:0037016429
SN - 0009-2614
VL - 351
SP - 85
EP - 91
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-2
ER -