AN ABINITIO EXAMINATION OF THE HARMONIC FREQUENCIES OF ETHYLENE AND ITS ISOTOPOMERSстатья
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Аннотация:The results of a complete MP2/6-31G geometry optimization and harmonic force field computation of ethylene are reported. The empirical scale factors necessary to correct the computed force field at this level are found using the experimental frequencies of ethylene, corrected for anharmonic effects. The scaled quantum mechanical force field was then used to calculate the harmonic vibrational frequencies of nine other isotopomers of ethylene. The contribution of anharmonic effects into the scale factors is also discussed. The correctness of the experimental harmonic frequency assignments is confirmed for ten isotopomers of ethylene.