The two cluster anions, PtMgH3(-) and PtMgH5(-), were studied by photoelectron spectroscopy and theoretical calculations. Experimentally-determined electron affinity (EA) and vertical detachment energy (VDE) values were compared with those predicted by our computations; excellent agreement was found. The calculated structures of PtMgH3(-) and PtMgH3 both exhibit η2-bonded H2 moieties. Activatio...

The aim of this paper was to analyze the structure, vibrations and do global analyses molecules p-n-alkyl benzoic acid (nBAC). energy, IR, Homo-Lumo optimised parameters were calculated using a density functional method. reactivity descriptors molecules, including electro-negativity, electron affinity, ionisation potential, softness, chemical energy gaps is further shown by band gap value drops...

The electronic and nonlinear optical (NLO) properties of octaphyrin derivatives were studied by employing the DFT/TDFT at CAM-B3LYP/6-311++G (2d, 2p) level of the theory. Thiophene, phenyl, methyl and cyano moieties were substituted on the molecular framework of octaphyrin core, in order to observe the change in optoelectronic and nonlinear response of these systems. The frontier molecular orbi...

The photoelectron spectrum of the anilinide ion has been measured. The spectrum exhibits a vibrational progression of the CCC in-plane bending mode of the anilino radical in its electronic ground state. The observed fundamental frequency is 524 ± 10 cm(-1). The electron affinity (EA) of the radical is determined to be 1.607 ± 0.004 eV. The EA value is combined with the N-H bond dissociation ene...

By combining ab initio all-electron localized orbital and pseudopotential plane-wave approaches we report on calculations of the electron affinity (EA) and the ionization potential (IP) of (5, 5) and (7, 0) single-wall carbon nanotubes. The role played by finite-size effects and nanotube termination has been analysed by comparing several hydrogen-passivated and not passivated nanotube segments....

Nicotinic acid (also known as vitamin B3) is a dietary element essential for physiological and antihyperlipidemic functions. This study reports the synthesis of novel mixed ligand complexes of copper with nicotinic and other select carboxylic acids (phthalic, salicylic and anthranilic acids). The tested copper complexes exhibited superoxide dismutase (SOD) mimetic activity and antimicrobial act...

ABSTRACT. In this research, theoretical and experimental investigation was performed on the structural spectral data of aminothiophenol isomers. The electronic structure analyses were by density functional theory at B3LYP level with LanL2DZ basis set in gas phase isolated compounds ground state. Potential energy distribution analysis to determine assignments vibration bands. Experimental spectr...

background: the purpose of this study was to evaluate the dependency of magica polymer gel dosimeter response (r2) on different electron energies as well as on different mean dose rate for a standard clinically used linear accelerator. materials and methods: the sensitivity of the dosimeter was represented by the slope of calibration curve in the linear region measured for each modality. a cali...

In the spectra of photoemission quantum yield p-GaAs(Cs,O) measured in reflection geometry, a peak was found at photon energy lower than band gap GaAs. It is shown that appearance due to trapping weakly absorbed radiation, which scatters diffusely on rough back face epitaxial structure. Possible microscopic mechanisms are discussed: Franz-Keldysh effect surface electric field and adsorption-mod...