First Principles Simulations of the Optical Rotation in Oriented Systems with Periodic Density Functional Theory

Abstract:  This contribution presents simulations of the optical rotation of chiral crystals using periodic density functional theory methods. The full Buckingham-Dunn tensor is computed using a periodic formalism for the electric dipole, magnetic dipole, and electric quadrupole integrals. The approach is used on a variety of test systems to investigate the effect of the choice of approximate functional, basis set, and gauge for the electric dipole operator. The effect of intermolecular interactions is also investigated and compared to the intrinsic optical rotation of chiral molecular units.  .

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