Ferrighi Lara, Marchesan Domenico, Ruud Kenneth, Frediani Luca, Coriani Sonia
Department of Chemistry, University of Tromso, N-9037 Tromso, Norway.
J Chem Phys. 2005 Nov 22;123(20):204104. doi: 10.1063/1.2121587.
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.
我们展示了极化连续介质模型在其积分方程形式下的一种实现方式，用于计算溶剂化分子的磁化率。通过使用伦敦原子轨道，确保了所计算的磁化率的规范原点独立性以及快速的基组收敛性。我们的实现方式可以使用哈特里 - 福克和多组态自洽场（MCSCF）波函数，以及包括如B3LYP等杂化泛函的密度泛函理论。我们展示了使用MCSCF波函数时，介电连续介质对水和吡啶的影响结果，以及作为周围蛋白质环境如何影响这些分子磁化率模型的芳香族氨基酸的介电介质对其磁化率的影响。结果表明，介电介质对芳香族氨基酸磁化率各向异性的影响可能很大，例如在酪氨酸的情况下高达25%。
