MCSCF study of the SN2 Menshutkin reaction in aqueous solution within the polarizable continuum model

Article Abstract:

A study was undertaken to present the results of the Menshutkin chemical reaction between ammonia and methyl chloride in aqueous solution using a combination of the polarizable continuum model (PCM) and the complete active space self-consistent field method (CASSCF) of ab initio calculations. The reaction was observed in aqueous solution withing the PCM using both the CASSCF and the Hartee-Fock methods. Results indicated that reaction was discovered to be exothermic in water as solvent. The combination of the methods presented consistent results with other studies.

Models, Ammonia, Chloromethane, Methyl chloride, Chemical reactions, Solution (Chemistry), Solutions (Chemistry)

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Coupling quantum Monte Carlo to a nonlinear polarizable continuum model for spherical solutes

Article Abstract:

The computation of polarization contribution to the solvation free energy with regards to electronic density of the solute and the dielectric properties of the solvent are done by combining the nonlinear dielectric response theory of Sandberg and Edholm with quantum Monte Carlo (QMC) methods for the quantum mechanical treatment of the spherical solutes. The empirical outcomes of the method when applied to the hydration of atomic ions ratified the experimental data.

Science & research, Dielectric relaxation, Continuum mechanics

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Modeling the cavitation free energy

Article Abstract:

A new expression to compute the cavitation free energy was derived by integrating a new model to fit its derivative with respect to the cavity radius. The new expression, formulated in the framework of the thermodynamics of surfaces and unlike the classical simple models, gives good results also for very small cavities with a radius of approximately1 Angstrom.

Cavitation, Thermal properties, Thermodynamics, Chemical energy

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