Yi-Hsing Chung

National Taiwan University, T’ai-pei, Taipei, Taiwan

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Publications (1)3.59 Total impact

  • Yi-Hsing Chung · Arvin Huang-Te Li · Sheng D Chao
    [Show abstract] [Hide abstract]
    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.
    No preview · Article · Aug 2011 · Journal of Computational Chemistry

Publication Stats

3 Citations
3.59 Total Impact Points


  • 2011
    • National Taiwan University
      • Institute of Applied Mechanics
      T’ai-pei, Taipei, Taiwan