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Gauge-origin-independent magnetizabilities of solvated molecules using the polarizable continuum model



Gauge-origin-independent magnetizabilities of solvated molecules using the polarizable continuum model



Journal of Chemical Physics 123(20): 204104



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.

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Accession: 049139493

Download citation: RISBibTeXText

PMID: 16351237

DOI: 10.1063/1.2121587


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