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  • Title: Calculation of vibrational transition frequencies and intensities in water dimer: comparison of different vibrational approaches.
    Author: Kjaergaard HG, Garden AL, Chaban GM, Gerber RB, Matthews DA, Stanton JF.
    Journal: J Phys Chem A; 2008 May 08; 112(18):4324-35. PubMed ID: 18407701.
    Abstract:
    We have calculated frequencies and intensities of fundamental and overtone vibrational transitions in water and water dimer with use of different vibrational methods. We have compared results obtained with correlation-corrected vibrational self-consistent-field theory and vibrational second-order perturbation theory both using normal modes and finally with a harmonically coupled anharmonic oscillator local mode model including OH-stretching and HOH-bending local modes. The coupled cluster with singles, doubles, and perturbative triples ab initio method with augmented correlation-consistent triple-zeta Dunning and atomic natural orbital basis sets has been used to obtain the necessary potential energy and dipole moment surfaces. We identify the strengths and weaknesses of these different vibrational approaches and compare our results to the available experimental results.
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