Combined photoelectron spectroscopy and ab initio study of the hypermetallic Al3C molecule
作者： Alexander I. Boldyrev , Jack Simons , Xi Li , Wenwu Chen , Lai-Sheng Wang
DOI: 10.1063/1.478816
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摘要: The chemical structure and bonding of the hypermetallic Al3C Al3C− species have been studied by photoelectron spectroscopy ab initio calculations. is found to a planar triangular (D3h, 1A1′) (when averaged over zero-point vibrational modes) distorted (C2v, 2B2) with one elongated Al–C bond. Four peaks in spectra were identified at 2.56, 2.69, 3.23, 4.08 eV. Assignment observed features was made on basis experimental adiabatic electron affinity measured be 2.56±0.06 eV, compared 2.47 eV calculated CCSD(T)+OVGF/6-311+G(2df) level theory. excellent agreement between affinity, frequencies, excitation energies allowed us completely elucidate geometrical electronic molecule its anion.
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