Self-consistent combination of the three-dimensional RISM theory of molecular solvation with analytical gradients and the Amsterdam density functional package

Download
  1. Get@NRC: Self-consistent combination of the three-dimensional RISM theory of molecular solvation with analytical gradients and the Amsterdam density functional package (Opens in a new window)
DOIResolve DOI: http://doi.org/10.1021/jp054344t
AuthorSearch for: ; Search for: ; Search for:
TypeArticle
Journal titleThe Journal of Physical Chemistry A
ISSN1089-5639
Volume110
Issue18
Pages60836090; # of pages: 8
AbstractThe three-dimensional reference interaction site model with the closure relation by Kovalenko and Hirata (3D-RISM-KH) in combination with the density functional theory (DFT) method has been implemented in the Amsterdam density functional (ADF) software package. The analytical first derivatives of the free energy with respect to displacements of the solute nuclear coordinates have also been developed. This enables study of chemical reactions, including reaction coordinates and transition state search, with the molecular solvation described from the first principles. The method yields all of the features available by using other solvation approaches, for instance infrared spectra of solvated molecules. To evaluate the accuracy of the present method, test calculations have been carried out for a number of small molecules, including four glycine conformers, a set of small organic compounds, and carbon nanotubes of various lengths in aqueous solution. Our predictions for the solvation free energy agree well with other approaches as well as experiment. This new development makes it possible to calculate at modest computational cost the electronic properties and molecular solvation structure of a solute molecule in a given molecular liquid or mixture from the first principles.
Publication date
LanguageEnglish
AffiliationNational Research Council Canada; National Institute for Nanotechnology
Peer reviewedNo
Identifier16891788
NPARC number12339270
Export citationExport as RIS
Report a correctionReport a correction
Record identifierc75dbcec-e52f-4d51-9938-6556555d8077
Record created2009-09-11
Record modified2016-05-09
Bookmark and share
  • Share this page with Facebook (Opens in a new window)
  • Share this page with Twitter (Opens in a new window)
  • Share this page with Google+ (Opens in a new window)
  • Share this page with Delicious (Opens in a new window)