A sequential Monte Carlo/Quantum Mechanics study of the dipole polarizability of liquid benzene
暂无分享,去创建一个
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.
[1] C. Brooks. Computer simulation of liquids , 1989 .
[2] R. C. Weast. CRC Handbook of Chemistry and Physics , 1973 .
[3] P ? ? ? ? ? ? ? % ? ? ? ? , 1991 .
[4] The Liquid State: Applications of Molecular Simulations , 1998 .
[5] S. Rice,et al. The liquid state , 1972 .
[6] G. G. Stokes. "J." , 1890, The New Yale Book of Quotations.
[7] Henry Margenau,et al. Theory of intermolecular forces , 1969 .