Simón-Carballido, LuisFernández Ramos, Antonio2018-06-202018-06-202014-04-02Simón-Carballido, L. & Fernández-Ramos, A. J Mol Model (2014) 20: 2190. https://doi.org/10.1007/s00894-014-2190-z1610-2940http://hdl.handle.net/10347/16858This is a post-peer-review, pre-copyedit version of an article published in Journal of Molecular Modeling. The final authenticated version is available online at: https://doi.org/10.1007/s00894-014-2190-zWe present the application of an accurate quantum treatment, called two-dimensional non-separable (2D-NS), to the calculation of internal rotation partition functions of molecules with two rotors. This methodology involves full coupling in the kinetic and potential energies; the later is written as a Fourier series type potential. The resulting Hamiltonian is introduced in the Schrödinger equation and solved by the variational method. The method was applied to the 2-propenol and to the 3-fluoro-2-propenol molecular systems. The former molecule presents weak coupling between the torsion, whereas the later is an example of strong coupling. The comparison of 2D-NS with one-dimensional accurate models that involve separation of the two torsions, indicate that a separable model is inadequate to study systems in the strong coupling regime. The results indicate that for the case of strong coupling the multi-conformer harmonic approximation gives better results than a separable anharmonic modeleng© Springer-Verlag Berlin Heidelberg 2014Classical partition functionCoupled torsionsHindered rotorsInternal rotationsQuantum partition functionjournal article10.1007/s00894-014-2190-z0948-5023open access