Electronic properties of homogeneos liquids / "Propriedades eletrônicas de líquidos homogêneos"

AUTOR(ES)

Rafael Carvalho Barreto

DATA DE PUBLICAÇÃO

2006

RESUMO

The study of the electrostatic polarization in homogeneous liquids is crucial to the understanding of thermodynamic and solvation properties. These polarization effects are also important to study molecular dynamics of chemical reactions, conformations (such as proteins), and solvent environment (solvatocromism and NMR). In this dissertation, the variation of dipole moments from the gas phase to the liquid phase of acetone, acetonitrile, ammonia and water, were studied. The dipole moments in the gas phase were obtained with quantum mechanical ab initio calculation on the isolated molecule. For the liquid phase, equivalent quantum mechanical calculations were made on structures generated from classical computer simulations (Monte Carlo). Such procedure was made according to the methodology "Sequential - Monte Carlo/Quantum Mechanics". This method was applied iteratively, becoming possible to study the variation of the dipole moment and the thermodynamic properties due to the mutual polarization of the solvent molecules. Using the calculated results, a discussion was made of the electrostatic polarization and the induced dipole moment in the liquid phase.

ASSUNTO(S)

termodinâmica monte carlo method método de monte carlo quantum mechanics estrutura eletrônica thermodynamics mecânica quântica electronic structure

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