We report the 364-nm photoelectron spectrum of HC(4)N(-). We observe electron photodetachment from the bent X(2)A" state of HC(4)N(-) to both the near-linear X(3)A" and the bent ã (1)A' states of neutral HC(4)N. We observe an extended, unresolved vibrational progression corresponding to X(3)A" ← X(2)A" photodetachment, and we measure the electron affinity (EA) of the X(3)A" state of HC(4)N to b...

van der Waals (vdW) energy corrected density-functional theory [Phys. Rev. Lett. 102, 073005 (2009)] is applied to study the cohesive properties of ionic and semiconductor solids (C, Si, Ge, GaAs, NaCl, and MgO). The required polarizability and dispersion coefficients are calculated using the dielectric function obtained from time-dependent density-functional theory. Coefficients for "atoms in ...

We present and analyze a lattice model of a disordered dielectric material. In the model, the local polarizability is a quenched statistical variable. Using a reaction field approach, the dielectric response of the model can be cast in terms of an effective Hamiltonian for a finite primary system coupled to its effective average medium determined self-consistently. A real space renormalization ...

We report on differential cross section (DCS) measurements for the electron-impact excitation of the electronic states of pyrimidine. The energy range of the present measurements was 15-50 eV with the angular range of the measurements being 10°-90°. All measured DCSs displayed forward-peaked angular distributions, consistent with the relatively large magnitudes for the dipole moment and dipole ...

The recent speculation on the possibility of achieving gigantic enhancement for surface-enhanced Raman scattering at cryogenic substrate temperatures is examined using a simple theoretical model. The surfaceplasmon enhancement mechanism is modeled using the Fermi-electron gas approach instead of the Drude model as used previously in the literature. Due to the diminution of substrate polarizabil...

Stark spectra for nonoriented molecules with typical broad inhomogeneous line widths are obtained by applying an ac electric field and detecting the change in absorbance at the second harmonic of the field modulation frequency. The analysis of such data in terms of molecular parameters such as changes in dipole moment and polarizability is often difficult. We outline a new method, called higher...

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...

We report our results on the influence of the dipole moment of small molecules anchored to the surface of CdSe nanocrystals, over the interfacial charge recombination dynamics in CdSe/P3HT (P3HT : poly-3-hexylthiophene). The polarizability of the CdSe/P3HT interface is key to achieving efficient charge separation and slow back electron transfer, two of the most important processes to boost the ...

A nonlinear optical single crystal of L-histidinium 2-nitrobenzoate has been grown by slow evaporation method. The grown crystal was subjected to single crystal X-ray diffraction analysis to confirm that the crystal belongs to the monoclinic system. Dielectric studies reveal that both dielectric constant and dielectric loss decreases with increase in frequency at different temperatures. Some fu...