A sequential Monte Carlo/Quantum Mechanics study of the dipole polarizability of liquid benzene

  • Authors:

  • Eudes E. Fileti;Sylvio Canuto

  • Affiliations:

  • Instituto de Fí/sica, Universidade de Sã/o Paulo, CP 66318, 05315-970, Sã/o Paulo, SP, Brazil;(Corresponding author. Fax: +55 11 3091 6831/ E-mail: canuto@if.usp.br) Instituto de Fí/sica, Universidade de Sã/o Paulo, CP 66318, 05315-970, Sã/o Paulo, SP, Brazil

  • Venue:
  • Journal of Computational Methods in Sciences and Engineering - Computational aspects of electric polarizability calculations: Atoms, Molecules and clusters Part II
  • Year:
  • 2004

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Abstract

Metropolis Monte Carlo classical simulation and quantum mechanical calculations are performed to obtain the dipole polarizability of liquid benzene. Super-molecular configurations are sampled from NVT Monte Carlo simulation of liquid benzene at room temperature and are used for subsequent quantum mechanical calculations. The auto-correlation function of the energy is used to analyze the statistical correlation between the configurations. Finite-field INDO and DFT calculations are performed in the statistically uncorrelated super-molecular clusters obtained in the simulation. The quantum mechanical results are shown to represent statistically converged values. The final results corroborate the recent contention that the dipole polarizability of liquid benzene suffers only a small change in the condensed phase.