Change search
ReferencesLink to record
Permanent link

Direct link
Gauge-origin-independent magnetizabilities of solvated molecules using the polarizable continuum model
KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).
Show others and affiliations
2005 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 123, no 20, 204104- p.Article in journal (Refereed) Published
Abstract [en]

We present an implementation of the polarizable continuum model in its integral equation formulation for the calculation of the magnetizabilities of solvated molecules. The gauge-origin independence of the calculated magnetizabilities and the fast basis set convergence are ensured through the use of London atomic orbitals. Our implementation can use Hartree-Fock and multiconfigurational self-consistent-field (MCSCF) wave functions as well as density-functional theory including hybrid functionals such as B3LYP. We present the results of dielectric continuum effects on water and pyridine using MCSCF wave functions, as well as dielectric medium effects on the magnetizability of the aromatic amino acids as a model for how a surrounding protein environment affects the magnetizability of these molecules. It is demonstrated that the dielectric medium effects on the magnetizability anisotropies of the aromatic amino acids may be substantial, being as large as 25% in the case of tyrosine.

Place, publisher, year, edition, pages
2005. Vol. 123, no 20, 204104- p.
National Category
Theoretical Chemistry
URN: urn:nbn:se:kth:diva-38162DOI: 10.1063/1.2121587ISI: 000233661000006ScopusID: 2-s2.0-84962439005OAI: diva2:436057
QC 20110822Available from: 2011-08-22 Created: 2011-08-22 Last updated: 2011-08-22Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Search in DiVA

By author/editor
Frediani, Luca
By organisation
Theoretical Chemistry (closed 20110512)
In the same journal
Journal of Chemical Physics
Theoretical Chemistry

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 19 hits
ReferencesLink to record
Permanent link

Direct link