Abstract
We study the influence that the choice of the electron correlation calculation method has on the thermodynamic, electrical, and structural properties of liquid hydrogen fluoride (HF) as obtained by Quantum Mechanics/Molecular Mechanics methods (QM/MM). We consider also the influence of the basis set and Lennard–Jones parameters. In our study we applied a non-traditional QM/MM method that makes use of the mean field approximation. We found that the influence of the correlation and basis set can be easily understood in terms of the values in the gas phase of the dipole moment and polarizabilities that they lead to. The main factor that determines the vaporization energy is the in vacuo dipole moment.
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