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  • Title: Approaches for the calculation of vibrational frequencies in liquids: comparison to benchmarks for azide/water clusters.
    Author: Li S, Schmidt JR, Corcelli SA, Lawrence CP, Skinner JL.
    Journal: J Chem Phys; 2006 May 28; 124(20):204110. PubMed ID: 16774322.
    Abstract:
    Ultrafast vibrational spectroscopy experiments, together with molecular-level theoretical interpretation, can provide important information about the structure and dynamics of complex condensed phase systems, including liquids. The theoretical challenge is to calculate the instantaneous vibrational frequencies of a molecule in contact with a molecular environment, accurately and quickly, and to this end a number of different methods have been developed. In this paper we critically analyze these different methods by comparing their results to accurate benchmark calculations on azide/water clusters. We also propose an optimized quantum mechanics/molecular mechanics method, which for this problem is superior to the other methods.
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