Calculation of the frequencies and intensities in the infrared spectrum of the ethyl radical
作者： J. Pacansky , B. Schrader
DOI: 10.1063/1.444903
关键词:
摘要: The infrared spectra of matrix isolated ethyl radicals have been simulated by a normal coordinate calculation, fitting the vibrational frequencies all, partially and fully deuterated species CH3CH2⋅, CH3CD2⋅, CD3CH2⋅, CD3CD2⋅, together with calculation IR intensities modified CNDO INDO open shell procedures. A good reproduction observed is in agreement theoretical molecular geometry special structural features shown deviations force constants for radical compared to that related saturated unsaturated hydrocarbons.
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