Vibrational transitions in hydrogen bonded bimolecular complexes – A local mode perturbation theory approach to transition frequencies and intensities

摘要: Abstract The local mode perturbation theory (LMPT) model was developed to improve the description of hydrogen bonded XH-stretching transitions, where X is typically O or N. We present a modified version LMPT extend its application from hydrated bimolecular complexes with donors such as alcohols, amines and acids. have applied series different bond type complex energy. found that differences between (LM) calculated fundamental transition wavenumbers oscillator strengths were correlated strength bond. Overall, we in most cases predicts within 20 cm−1 experimental values.