Vapor-liquid equilibrium, fluid state, and zero-pressure solid properties of chlorine from anisotropic interaction potential by molecular dynamics

Extensive examination of the anisotropic interaction potential of chlorine by Rodger et al. [P.M, Rodger, A.J. Stone, D.J. Tildesley, J. Chem. Sec., F araday Trans. 2, 83 (1987) 1689-1702] (with interaction sites located at th e positions of atoms in a molecule and the electrostatic part found by ab i nitio calculations) for its predictive power has been performed. We have ca lculated (i) the second virial coefficient by using a non-product algorithm , (ii) a series of liquid-phase state points in the temperature and pressur e ranges of 200 to 400 K and 0 to 6.2 MPa, respectively, by the constant pr essure-constant temperature molecular dynamics simulations, (iii) vapor-liq uid equilibrium and heat of vaporization from the triple point (172 K) to 3 00 K by the Gibbs-Duhem integration method combined with simultaneous (but independent) constant pressure-constant temperature molecular dynamics simu lations of the vapor and liquid phases, and (iv) the properties of the zero -pressure crystal structures by molecular dynamics technique due to Parinel lo and Rahman [M. Parrinello, A. Rahman, Phys. Rev. Lett. 45 (1980) 1196-11 99]. Generally, good to excellent agreement of the calculated properties wi th the corresponding values for real chlorine was observed. The results obt ained from the investigated interaction potential are equivalent to (or eve n better than) those reported for a more complicated potential by Wheatley and Price [R.J. Wheatley, S.L. Price, Mol. Phys. 71 (1990) 1381-1404]. (C) 1999 Elsevier Science B.V. All rights reserved.