in this paper, electronic, structural, and spectroscopic properties of mono-, di-, tri-, andtetrafluorothiophenes and their radical cations are studied using the density functional theory andb3lyp method with 6-311++g** basis set. also the effects of the number and position of thesubstituent on the electrochemical properties of the thiophene ring have been studied usingoptimized structures obta...

Theoretical studies of strong-field ionization of molecules are impeded by the complexity of the molecular electronic structure. Up till now, full ab initio calculations of the alignmentdependent ionization are available only for H2 and H2. For larger molecules, despite a tremendous amount of experiments, no ab initio calculations are available, and the most widely used approaches to explain st...

We describe an embedded density functional theory (DFT) protocol in which the nonadditive kinetic energy component of the embedding potential is treated exactly. At each iteration of the Kohn-Sham equations for constrained electron density, the Zhao-Morrison-Parr constrained search method for constructing Kohn-Sham orbitals is combined with the King-Handy expression for the exact kinetic potent...

The feasibility of using a photoionized, low-ionization potential organic seed gas to initiate a high pressure plasma discharge is examined and compared to radio frequency breakdown of high pressure argon alone. The seed gas, tetrakis~dimethylamino!ethylene, which has an ionization potential of 6.1 eV is ionized by an ultraviolet laser through 6.4 eV photon absorption, and forms a plasma column...

to be between 0.66 and 0.79 volt. 'From the limit for atomic ionization, 2856 A, which corresponds to 4.32 volts, the dissociation potential of the neutral molecule is found to be 0.42 volt. This potential has been estimated by Carelli and Pringsheim6 to have a most probable value of 0.61 volts, so that the result obtained above is apparently somewhat low. A correction of the 2610 A limit for s...

Mass spectrometry (MS) has the potential to revolutionize structural glycobiology and help in the understanding of how post-translation events such as glycosylation affect protein activities. Several approaches to determine the structure of glycopeptides have been used successfully including fast atom bombardment, matrix-assisted laser desorption ionization, and electrospray ionization with a w...

The single ionization of inner-shell electrons by electron or positron impact are the fundamental processes, which still attract considerable interest in collision theory, experimental studies, and various applications. To predict the ionization cross sections, one usually employs either sophisticated numerical approaches or empirical and semiempirical formulas. Significant efforts have been al...

The chromatographic and mass spectrometric (MS) behaviors of 49 polybrominated diphenylether (PBDE) homologues toward various techniques is investigated. Special attention is paid to chromatographic separation, ionization processes, and signal acquisition modes. Different liquid chromatographic (LC) separation systems and gas chromatographic (GC) temperature program parameters are studied. For ...

in this paper, we calculate electron and hole impactionization coefficients in in0.52al0.48as using a monte carlo modelwhich has two valleys and two bands for electrons and holesrespectively. also, we calculate multiplication factor for electronand hole initiated multiplication regimes and breakdown voltagein in0.52al0.48as pin avalanche photodiodes. to validate themodel, we compare our simulat...

Vertical ionization energies of the nucleosides cytidine and deoxythymidine in water, the lowest ones amounting in both cases to 8.3 eV, are obtained from photoelectron spectroscopy measurements in aqueous microjets. Ab initio calculations employing a nonequilibrium polarizable continuum model quantitatively reproduce the experimental spectra and provide molecular interpretation of the individu...