Marcin Gronowski

Computational Chemistry


The C3N− anion: First detection of its electronic luminescence in rare gas solids

The 193 nm laser irradiation of cyanoacetylene HCCCN that was isolated in rare gas solids led to a long-lived luminescence origin at 3.58 eV, which was assigned to the a 3Σ+-X 1Σ+ system of cyanoacetylide CCCN−. The identification, which involved 15N and 2H isotopic substitution studies, is based on vibronic spacings in the phosphorescence spectrum compared to previous infrared absorption measurements and to theoretical results regarding CCCN− vibrational frequencies, as well as on a BD(T)/cc-pVTZ prediction for the singlet-triplet energy gap in this anion 3.61 eV. The same emission was also generated from Kr/HC3N mixtures subjected to a glow electric discharge immediately before the solidification cold-window-radial-discharge technique.
Full text: J. Chem. Phys. 128 (2008) 164304

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