Abstract
Optical spectra of the supersonically cooled NiCCH radical have been recorded in the 530-650 nm region using the resonant two-photon ionisation method, and five of the observed bands have been rotationally resolved. The rotationally resolved studies demonstrate that the ground state of NiCCH is of symmetry, corresponding to a 3d9 configuration on the nickel atom, with the hole located in a 3dδ orbital. Most of the observed bands are assigned to the electronic transition, which shows a progression in the Ni-C stretching mode, 3. In addition, single excitations of the modes 2 (C≡C stretch), 4 (C≡C-H bend), and 5 (Ni-C≡C bend) are observed, allowing these vibrational intervals to be determined for the state. Hot bands also allow the determination of 5 in the ground state. Quantum chemical computations have also been performed, confirming that the ground state is of 2Δ symmetry. The results are placed in context via comparison to other monovalent, monoligated Ni complexes, particularly NiCu, NiH, and NiCN.
Original language | English |
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Pages (from-to) | 2255-2266 |
Number of pages | 12 |
Journal | Molecular Physics |
Volume | 113 |
Issue number | 15-16 |
DOIs | |
State | Published - Aug 18 2015 |
Scopus Subject Areas
- Biophysics
- Molecular Biology
- Condensed Matter Physics
- Physical and Theoretical Chemistry
Keywords
- NiCCH radical
- electronic spectrum
- electronic structure
- laser spectroscopy