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Scientific article
English

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

Published inThe Journal of chemical physics, vol. 97, no. 6, p. 4264-4271
Publication date1992
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
Research group
Citation (ISO format)
VAIDEHI, N., WESOLOWSKI, Tomasz Adam, WARSHEL, Arieh. Quantum-mechanical calculations of solvation free energies. A combined ab initio pseudopotential free-energy perturbation approach. In: The Journal of chemical physics, 1992, vol. 97, n° 6, p. 4264–4271. doi: 10.1063/1.463928
Identifiers
ISSN of the journal0021-9606
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