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• W2234692205 abstract "We present a method for calculating partition functions taking into account anharmonic contributions for systems involving both small-amplitude vibrations and hindered rotations. The Wang–Landau scheme is used in the first case, while two alternative schemes are used for hindered rotation based on imaginary time propagation and fitting of the exact energy levels as a function of quantum number. These two schemes are shown to be complementary in their ranges of applicability (in terms of the torsional rotational constant and the relevant potential). Partition functions for four different molecules are calculated and compared to simpler ones obtained using a harmonic model." @default.
• W2234692205 created "2016-06-24" @default.
• W2234692205 creator A5039170816 @default.
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• W2234692205 date "2016-02-04" @default.
• W2234692205 modified "2023-10-06" @default.
• W2234692205 title "Methods for Calculating Partition Functions of Molecules Involving Large Amplitude and/or Anharmonic Motions" @default.
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• W2234692205 doi "https://doi.org/10.1021/acs.jctc.5b01094" @default.
• W2234692205 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/5856326" @default.
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