Comparison of the potential energy surface of dimer obtained from different methods. Two different geometries of dimers are considered. (i) Cross configuration (similar to the sign) and (ii) slid parallel.
Probability distribution of C–O bond distance obtained from simulations with and without vdW corrections, at two densities of the fluid.
Intermolecular pair correlation functions: (a) C–C, (b) C–O, and (c) O–O pairs.
Mean value of the second order Legendre polynomial function of the angle formed by backbone vectors of a pair of molecules, as a function of distance between them.
Coefficients for empirical vdW correction. The values are scaled with factors of and for the and coefficients, respectively (Ref. 34).
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