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

Issue title: Computational aspects of electric polarizability calculations: Atoms, Molecules and clusters Part II

Article type: Research Article

Authors: Fileti, Eudes E. | Canuto, Sylvio^{; *}

Affiliations: Instituto de Física, Universidade de São Paulo, CP 66318, 05315-970, São Paulo, SP, Brazil

Correspondence: [*] Corresponding author. Fax: +55 11 3091 6831; E-mail: canuto@if.usp.br.

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.

Keywords: Monte Carlo simulation, polarizability, liquid benzene, density-functional theory, intermediate-neglect of differential overlap (INDO)

DOI: 10.3233/JCM-2004-4403

Journal: Journal of Computational Methods in Sciences and Engineering, vol. 4, no. 4, pp. 559-568, 2004