Extension of the Time-Dependent Density Functional Complex Polarizability Algorithm to Circular Dichroism: Implementation and Applications to Ag8 and Au38(SC2H4C6H5)24

摘要: We detail the calculation of rotatory strengths as an extension complex polarizability algorithm time dependent density functional theory (TDDFT) proposed in a recent publication (O. Baseggio, G. Fronzoni, M. Stener, J. Chem. Phys. 2015, 143, 024106). To demonstrate generality and applicability algorithm, we calculate photoabsorption circular dichroism (CD) spectra Ag8 (as validation case), Au38(SCH3)24, Au38(SCH2CH2Ph)24 monolayer-protected gold clusters system great current interest for their optical properties). For Au38(SCH2CH2Ph)24, computed CD spectrum agrees well with experimental data from literature. Furthermore, comparison calculated two thiolate-protected nanoclusters reveals that most distinctive features are rather insensitive to nature thiolate tail groups, which, however, play significant role shaping dichroic response systems, especially th...