In order to study the variation of electronic properties, a set of bithiophene derivatives has been ‎developed. Here, the effect of substitution on the aromaticity properties of some cyclic ‎bithiophene derivative compounds was investigated using theoretical calculations. Calculations ‎were performed at B3LYP/6-31+G (d,p) level; and calculated properties included energy, dipole ‎moment, total c...

Solutions for simple, canonical problems are important in electromagnetics, because they can be often utilized in more complicated problems. This thesis consists of analyses of some basic canonical objects and fundamental principles of electromagnetic theory. One of the fundamental objects analyzed in this thesis is an ellipsoid, and especially a layered ellipsoid. Although it is a basic and cl...

We investigate the polarizability of trimetallic nitride endohedral fullerenes by partitioning the total polarizability into site specific components. This analysis indicates that the polarizability of the endohedral fullerene is essentially due to the outer fullerene cage and has insignificant contribution from the encapsulated unit. Thus, the outer fullerene cages effectively shield the encap...

Photoionization cross-section and dynamic polarizabilities are important properties in areas such as optical refractivity and photoelectron spectra of free and adsorbed species. On the theoretical side, the main difficulty in determining the photoionization cross-section resides in the calculation of continuum wave functions. This can be done by explicit construction, which has the disadvantage...

Qubit coherence times are critical to the performance of any robust quantum computing platform. For information processing using arrays polar molecules, a key parameter is molecular rotational time. We report 93(7) ms time for state qubits laser cooled CaF molecules in optical tweezer traps, over an order magnitude longer than previous systems. Inhomogeneous broadening due differential polariza...

ABSTRACT The application of many hetero-aromatic compounds in pharmaceutical and dye industries make the theoretical study of their dipole moment (µ) oscillator strength (f) and other photo-physical properties worthwhile. These properties determine the solubility of many compounds; predict the relationship between their structures, properties and performance. The f, µ, α, transition dipole mome...