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Quantum-mechanical calculations of solvation free energies. A combined ab initio pseudopotential free-energy perturbation approach

Authors
Vaidehi, N.
Warshel, Arieh
Published in Journal of Chemical Physics. 1992, vol. 97, no. 6, p. 4264-4271
Abstract A practical ab initio quantum-mechanical approach for calculations of free energies of molecules in solutions is developed. This approach treats the solute molecules by an explicit ab initio self-consistent-field approach while representing the solvent molecules by a pseudopotential. The solvation energies are evaluated by a free-energy perturbation approach that uses the distribution function associated with a classical force field as a reference state for the quantum-mechanical calculations. The performance of the method is examined by evaluating the solvation energy of an Li+ ion. It is found that the calculation times are not much longer than that of the corresponding classical free-energy perturbation calculations.
Keywords Quantum mechanicsSolvationFree energyAb initio calculationsPseudopotentialPerturbation theoryMoleculesSolutionsScf calculationsLithium ionsCations
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Research group Groupe Wesolowski
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VAIDEHI, N., WESOLOWSKI, Tomasz Adam, WARSHEL, Arieh. Quantum-mechanical calculations of solvation free energies. A combined ab initio pseudopotential free-energy perturbation approach. In: Journal of Chemical Physics, 1992, vol. 97, n° 6, p. 4264-4271. https://archive-ouverte.unige.ch/unige:3028

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Deposited on : 2009-09-21

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