Calculation of vibrational line shifts for molecular dimers
作者： Udo Buck , Burkhard Schmidt
DOI: 10.1016/0167-7322(90)80053-M
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摘要: Abstract A method for calculating the shifts of vibrational excitation frequencies in molecular clusters is presented. It based on second order non-degenerate perturbation theory and refers to early publications Buckingham. The resulting formula involves off-diagonal cubic force constants thus accounting coupling individual normal modes. applied CO stretching mode methanol dimers all three modes water dimers. results are good agreement with experimental values exception ν 3 -mode donor molecule dimer where approach was found be not adequate.
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