Modeling magnetic circular dichroism within the polarizable embedding approach

Abstract

Magnetic circular dichroism (MCD) is defined as the differential absorption of left and right circularly polarized light in a sample subjected to an external magnetic field. In order to interpret the results of MCD measurements, theoretical predictions of key MCD parameters can be of utmost importance. From an experimental point of view, MCD spectra of molecules are often measured in an environment and most notably in a solution. Thus, it may be very important that the method used to predict the MCD parameters is able to correctly account for medium effects. In this paper, we investigate the quality of MCD calculations within the polarizable embedding approach, which represents a fully atomistic and polarizable representation of an environment surrounding a smaller region treated using quantum mechanics. Furthermore, we compare the performance of the polarizable embedding scheme to the use of the more conventional dielectric continuum approach. Results are presented for cytosine and hypoxanthine solvated in water.