RT Journal Article
T1 Calculation of the two-dimensional non-separable partition function for two molecular systems
A1 Simón-Carballido, Luis
A1 Fernández Ramos, Antonio
K1 Classical partition function
K1 Coupled torsions
K1 Hindered rotors
K1 Internal rotations
K1 Quantum partition function
AB We 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 model
PB Springer
SN 1610-2940
YR 2014
FD 2014-04-02
LK http://hdl.handle.net/10347/16858
UL http://hdl.handle.net/10347/16858
LA eng
NO Simón-Carballido, L. & Fernández-Ramos, A. J Mol Model (2014) 20: 2190. https://doi.org/10.1007/s00894-014-2190-z
NO This 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-z
DS Minerva
RD 27 abr 2026