UNIGE document Scientific Article
previous document  unige:3028  next document
add to browser collection
Title

Quantum-mechanical calculations of solvation free energies. A combined ab initio pseudopotential free-energy perturbation approach
Authors
Vaidehi, N.
Wesolowski, Tomasz Adam
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 mechanics — Solvation — Free energy — Ab initio calculations — Pseudopotential — Perturbation theory — Molecules — Solutions — Scf calculations — Lithium ions — Cations
Identifiers
Full text
This document has no fulltext available yet, but you can contact its author by using the form below.
Structures
Faculté des sciences / Section de chimie et biochimie / Département de chimie physique
Research group Groupe Wesolowski
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: Journal of Chemical Physics, 1992, vol. 97, n° 6, p. 4264-4271. https://archive-ouverte.unige.ch/unige:3028

205 hits

0 download

Contact an author

Update request

Update

Deposited on : 2009-09-21

Export document
Format :
Citation style :