Molecular dynamics simulation of liquid CCl4 with a new polarizable potential model.
In: Molecular Physics (Mol.Phys.), Jg. 96 (1999) ; Nr. 7, S. 1003-1012
Zeitschriftenaufsatz / Fach: Chemie
We present a new polarizable model for CCl4 adjusted to ab initio calcns. The electrostatic part of the model consists of electrostatic-potential-derived charges and distributed polarizabilities obtained from topol. partitioning of electrostatic properties. The van der Waals parameters have been derived from ab initio interaction energies of selected dimer structures. This potential has been tested with a mol. dynamics simulation in a NPT ensemble at different temps. The computed thermodn. and dynamical properties are in good agreement with the exptl. values. The structure of the liq. obtained with the model has also been investigated and has been compared with different sets of exptl. results.