Quantum-mechanical calculations of solvation free energies. A combined ab initio pseudopotential free-energy perturbation approach
|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 mechanics — Solvation — Free energy — Ab initio calculations — Pseudopotential — Perturbation theory — Molecules — Solutions — Scf calculations — Lithium ions — Cations|
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|Research group||Groupe Wesolowski|
|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|