The Dipole Polarizability of Uracil in Aqueous Solution. A Sequential Monte Carlo/Quantum Mechanics Study

Authors: Ludwig, V.; Canuto, S.

Source: Computing Letters, Volume 3, Numbers 2-4, 2007 , pp. 215-222(8)

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Abstract:

A combined and sequential Monte Carlo/quantum mechanics methodology is used to estimate the dipole polarizability of uracil in aqueous solution in normal thermodynamic conditions. Using the structures generated by the MC simulation, statistically uncorrelated configurations are sampled for subsequent quantum mechanical calculations using the central uracil molecule surrounded by the first solvation shell composed of 26 explicit water molecules. The dipole polarizability is obtained as an average value obtained from density-functional-theory calculations, using the B3P86 functional with varying basis sets. Statistically convergent result for the dipole polarizability of uracil in aqueous solution gives the average value of 100.1 ± 10.4 a₀³, indicating an increase of about 50% compared to the gas phase result.

Keywords: MONTE CARLO; DIPOLE POLARIZABILITY; SOLVENT EFFECTS; URACIL

Document Type: Research article

Affiliations: 1: Instituto de Física, Universidade de São Paulo, CP 66318, 05315-970, São Paulo, SP Brazil

Publication date: 2007-11-01