We consider three-loop radiative-recoil corrections to hyperfine splitting in muonium generated by the diagrams with electron and muon vacuum polarizations. We calculate single-logarithmic and nonlogarithmic contributions of order alpha;{3}(m/M)E_{F} generated by gauge invariant sets of diagrams with electron and muon polarization insertions in the electron and muon factors. Combining these cor...

The non-classical KP(6)Mo(18)O(73) heteropolyanion has been studied by the density functional theory (DFT) method, and the calculated geometry compares well with the experimental one. In fully oxidized [KP(6)Mo(18)O(73)](7-) state, the d(xy)-orbitals centered at eight "belt" Mo sites in the lower part of the "basket" are the major contributors to the LUMO and LUMO+1, while the LUMO+2 orbital is...

Detailed simulations are reported for the dynamics of electrons and nuclei during the cis to trans photoisomerization of stilbene. Our method, which employs a semiclassical description of both the nuclear motion and the radiation field, is described in the text. After excitation of electrons from the highest occupied molecular orbital ~HOMO! to the lowest unoccupied molecular orbital ~LUMO! by ...

Interplay of quantum mechanical calculations and experimental data on hyperfine coupling constants of ethyl radical in zeolites at several temperatures was engaged to study the geometries and binding energies and to predict the temperature dependence of hyperfine splitting of a series of alkyl radicals in zeolites for the first time. The main focus is on the hyperfine interaction of alkyl radic...

We describe the design and synthesis of a new graphene ribbon architecture that consists of perylenediimide (PDI) subunits fused together by ethylene bridges. We created a prototype series of oligomers consisting of the dimer, trimer, and tetramer. The steric congestion at the fusion point between the PDI units creates helical junctions, and longer oligomers form helical ribbons. Thin films of ...

We use time-dependent density functional theory and time-dependent ZINDO (a semi-empirical method) to study transfer of an extra electron between a pair of pentacene molecules. A measure of the electronic transfer integral is computed in a dynamic picture via the vertical excitation energy from a delocalized anionic ground state. With increasing dimer separation, this dynamical measurement of c...

In this work, the crystal properties, HOMO and LUMO energies, band gaps, density of states, as well as the optical absorption spectra of fullerene C60 and its derivative phenyl-C61-butyric-acid-methyl-ester (PCBM) co-crystallised with various solvents such as benzene, biphenyl, cyclohexane, and chlorobenzene were investigated computationally using linear-scaling density functional theory with p...

The results of the investigation of the structural and magnetic (static and dynamic) properties of an assembly of metallic Fe nanoparticles synthesized by an organometallic chemical method are described. These nanoparticles are embedded in a polymer, monodisperse, with a diameter below 2 nm, which corresponds to a number of around 200 atoms. The X-ray absorption near-edge structure and Mössbaue...

New pyridine based ruthenium complexes with different substituents were synthesized and characterized by Uv-Visible, fluorescence, FTIR NMR spectroscopies. The solvent effects of the compounds on photoluminescence properties have been investigated. exhibit solvatochromic effect in solvents. electrochemical studies performed cyclic voltammetry. HOMO LUMO energy levels are range (-5.51)-(-5.52) e...