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Gauge-origin-independent magnetizabilities of solvated molecules using the polarizable continuum model
KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).
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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
Identifiers
URN: urn:nbn:se:kth:diva-38162DOI: 10.1063/1.2121587ISI: 000233661000006Scopus ID: 2-s2.0-84962439005OAI: oai:DiVA.org:kth-38162DiVA: diva2:436057
Note
QC 20110822Available from: 2011-08-22 Created: 2011-08-22 Last updated: 2017-12-08Bibliographically approved

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