Study of the low‐lying electronic states of CCO by photoelectron spectroscopy of CCO−andabinitiocalculations

Autor:	K. M. Strong, B. Joakim Persson, V. Zengin, Robert E. Continetti
Rok vydání:	1996
Předmět:	X-ray photoelectron spectroscopy Ab initio quantum chemistry methods Chemistry Electron affinity Excited state General Physics and Astronomy Singlet state Physical and Theoretical Chemistry Atomic physics Bond energy Bond-dissociation energy Standard enthalpy of formation
Zdroj:	The Journal of Chemical Physics. 105:9740-9747
ISSN:	1089-7690 0021-9606
DOI:	10.1063/1.473000
Popis:	The low‐lying electronic states of CCO have been investigated by photoelectron spectroscopy of CCO− at wavelengths of 266 and 355 nm in conjunction with ab initio calculations. Photodetachment is observed to occur to the X 3Σ−, A 3Π, a 1Δ, and b 1Σ+ electronic states of CCO. This marks the first observation of the low‐lying singlet states. A revised value for the electron affinity of CCO is found to be 2.289±0.018 eV. These results are compared with CASPT2 ab initio calculations of the energetics and structure of the ground and excited states of CCO and CCO−. Using the measured electron affinity of CCO, the heats of formation Δf H0298(CCO)=3.99±0.20 eV and ΔfH0298(CCO−)=1.67±0.20 eV are determined. In addition, the C–C bond dissociation energies in CCO and CCO− are determined, as well as the H–CCO bond energy in HCCO.
Databáze:	OpenAIRE
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