Methods for Calculating Partition Functions of Molecules Involving Large Amplitude and/or Anharmonic Motions

Journal of Chemical Theory and Computation
Dimitrios SkouterisVincenzo Barone

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.

References

Apr 6, 2001·Physical Review Letters·F Wang, D P Landau
Oct 4, 2005·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Chenggang Zhou, R N Bhatt
Sep 7, 2006·Journal of Computational Chemistry·Stefan Grimme
Oct 26, 2010·The Journal of Chemical Physics·Guillaume ReinischGérard L Vignoles
Apr 12, 2013·The Journal of Chemical Physics·Antonio Fernández-Ramos
Dec 19, 2013·Physical Chemistry Chemical Physics : PCCP·Vincenzo BaroneJulien Bloino

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Citations

Mar 24, 2016·The Journal of Physical Chemistry. a·T Ferreira da CunhaD Skouteris
Jul 27, 2017·Journal of Medicinal Chemistry·Billy J Williams-NoonanDavid K Chalmers
Aug 3, 2017·The Journal of Chemical Physics·Ireneusz W BulikPatrick H Vaccaro
Jul 7, 2021·Journal of Chemical Theory and Computation·Vincenzo BaroneNicola Tasinato
Mar 2, 2019·Journal of Chemical Theory and Computation·Chiara AietaMichele Ceotto
Apr 9, 2020·Journal of Chemical Theory and Computation·Dénes BertaÁdám Madarász
Dec 8, 2021·Journal of Chemical Information and Modeling·Gabriel RathKai Leonhard

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