title: Computer simulation of trifluoromethane properties with ab initio force field.
abstract: Intermolecular interaction potentials of the trifluoromethane dimer in 15 orientations have been calculated using the Hartree-Fock (HF) self-consistent theory and the second-order Møller-Plesset (MP2) perturbation theory. Single point energies at important geometries were also calibrated by the coupled cluster with single and double and perturbative triple excitation [CCSD(T)] calculations. We have employed Pople's medium size basis sets [up to 6-311++G(3df,3pd)] and Dunning's correlation consistent basis sets (up to aug-cc-pVQZ). Basis set limit potential values were obtained through well-studied extrapolation methods. The calculated MP2 potential data were employed to parameterize a 5-site force field for molecular simulations. We performed molecular dynamics simulations using the constructed ab initio force field and compared the simulation results with experiments. Quantitative agreements for the atom-wise radial distribution functions and the self-diffusion coefficients over a wide range of experimental conditions can be obtained, thus validating the ab initio force field without using experimental data a priori.
authors: Institute of Applied Mechanics, National Taiwan University, Taipei, Taiwan, Republic of China.
authors: Yi-Hsing
authors: YH
authors: Chung
authors: Arvin Huang-Te
authors: AH
authors: Li
authors: Sheng D
authors: SD
authors: Chao