A numerical study of time-dependent schr?dinger equation for multiphoton vibrational interaction of NO molecule, modelled as Morse oscillator, with intense far-infrared femtosecond lasers

For the NO molecule, modelled as a Morse oscillator, time-dependent (TD) nuclear Schr?dinger equation has been numerically solved for the multiphoton vibrational dynamics of the molecule under a far-infrared laser of wavelength 10503 nm, and four different intensities,I = 1 × 10⁸, 1 × 10¹³, 5 × 10¹⁶, and 5 × 10¹⁸ W cm⁻² respectively. Starting from the vibrational ground state at zero time, various TD quantities such as the norm, dissociation probability, potential energy curve and dipole moment are examined. Rich high-harmonics generation (HHG) spectra and above-threshold dissociation (ATD) spectra, due to the multiphoton interaction of vibrational motions with the laser field, and consequent elevation to the vibrational continuum, have been obtained and analysed. Dedicated to Professor C N R Rao on his 70th birthday An erratum to this article is available at .     

Spectral Properties of Thioflavin T and Its Complexes with Amyloid Fibrils

Comparative analysis of the absorption and fluorescence spectra and fluorescence excitation spectra of thioflavin T (ThT) in various solvents and in the composition of amyloid fibrils has shown that ThT, when excited in the region of the long-wavelength absorption band, fluoresces in the spectral region with a maximum at 478–484 nm. The appearance in aqueous and alcohol solutions of a fluorescence band with a maximum near 440 nm has been attributed to the presence in the composition of the ThT preparations of an impurity with an absorption band in the 340–350-nm range. The literature data showing that in glycerol ThT has a wide fluorescence spectrum with two maxima are due to the artifact connected with the use of a high concentration of the dye. It has been suggested that the cause of the low quantum yield of ThT aqueous and alcohol solutions is the breakage of the system of conjugated bonds due to the reorientation of the benzothiozole and benzaminic rings of ThT in the excited state with respect to one another. The main factor determining the high quantum yield of fluorescence of ThT incorporated in fibrils is the steric restriction of the rotation of the rings about one another under these conditions. The suggestions made have been verified by the quantum-chemical calculation of the ThT molecule geometry in the ground and excited states.     

Synthesis and structure of O-(arylcarbamoyl)butyrhydroximoyl chlorides

The O-(arylcarbamoyl)butyrhydroximoyl chlorides were synthesized, and the x-ray structural analysis (XSA) of one of them — O-(o-tolylcarbamoyl)butyrhydroximoyl chloride — was performed. It was established from the data of the XSA and the PMR spectra that all synthesized compounds are the Z isomers.Institute of Physiologically Active Substances, Russian Academy of Sciences, 142432 Chernogolovka. Translated from Izvestiya Akademii Nauk, Seriya Khimicheskaya, No. 2, pp. 315–319, February, 1992.     

X-ray metrology for advanced silicon processes

X-ray reflectivity (XRR), X-ray fluorescence (XRF) and small angle X-ray scattering (SAXS) techniques are used to the monitoring of Cu/porous low κ processes, which are developed for the next generation (≤65 nm) integrated circuits. Sensitivity of XRR and XRF is sufficient to detect drifts of the copper barrier layer, copper seed layer and Cu CMP (chemical-mechanical polishing) processes. Their metrology key parameters comply with production requirements. SAXS allows determining the pore structure of low κ films: average pore size and pore size distribution.     

Nanophotonics and nanometrology with planar X-ray waveguide-resonator

The mechanism of X-ray waveguide-resonance propagation or the radiation superstream model, which can become the ground of X-ray nanophotonics, is discussed briefly. Some attention is devoted to features consideration of the simplest devices characterized by the waveguide-resonance transportation of X-ray beams. The experimental data showing the user possibilities of a simplest waveguide-resonators application for diffractometry are presented. We discuss the main reasons to improve the metrological characteristics for total reflection X-ray fluorescence (TXRF) analytical method in case when the target exciting beam is formed by a waveguide-resonator. Some problems appearing during the waveguide-resonator application are formulated.     

The hydrogen molecule in an arbitrarily oriented magnetic field

Summary The modifications induced by a magnetic field of arbitrary direction and intermediate strength (i.e not larger than 2.35·10⁵ tesla, the ?atomic tesla?) on the lowest singlet and triplet energy states of the hydrogen molecule are studied. Using a linear combination of products of field-modified atomic orbitals, it is found that increasing the field strength the depth of the singlet energy well increases and the equilibrium internuclear distance decreases, yielding more rigid and localized nuclear vibrations. For sufficiently strong fields perpendicular to the internuclear axis, the triplet state exhibits a bonding behaviour. An explanation of the above results is given in terms of the field-modified electronic-charge distributions in the internuclear region. Based on the thesis submitted by S. Basile to the University of Palermo for graduation in Physics.     

Electronic structure and vibrational spectra of cis-diammine(orotato)platinum(II), a potential cisplatin analogue: DFT and experimental study

Orotic acid (vitamin B₁₃) is a key intermediate in biosynthesis of the pyrimidine nucleotides in living organisms, moreover, it may serve as the biological carrier for some metal ions. cis-Diammine(orotato)platinum(II), cis-[Pt(C₅H₂N₂O₄)(NH₃)₂] can be considered as a new potential cisplatin analogue. The FT-Raman and FT-IR spectra of the title complex are reported, for the first time. The molecular structure, vibrational frequencies, and the theoretical infrared and Raman intensities have been calculated by the density functional mPW1PW91 method. The detailed vibrational assignment has been made on the basis of the calculated potential energy distribution. The theoretically predicted IR and Raman spectra show very good agreement with experiment. Natural bond orbital (NBO) analyses were performed for cisplatin, carboplatin and the title complex. The results provided new data on the nature of platinum–ligand bonding in these compounds. Strong intramolecular hydrogen bond between the orotate ligand and the coordinated ammonia group stabilizes the structure of the platinum(II) complex. Thus, it is suggested that the orotate ligand in the title complex is more inert to the substitution reactions than the chloride ligands in cisplatin.     

57Fe Mössbauer spectroscopic study of (25−x)MnO–xZnO–15Fe2O3–60B2O3 glasses

The ⁵⁷Fe Mössbauer technique has been used to investigate the effect of zinc oxide substitution in (25???x)MnO–xZnO–15Fe₂O₃–60B₂O₃ glass system (x?=?0, 5, 10, 15 and 20 mol% of ZnO ). Mössbauer absorption spectra for all the samples recorded at room temperature suggest the existence of the two paramagnetic quadrupole doublets. The observed variations in hyperfine parameters have been explained on the basis of cations distribution and exchange interaction at the lattice sites and it is concluded that B–B interaction increases while the metal–metal interaction decreases due to replacement of manganese oxide by zinc oxide. These results suggest that the present glass system exhibits a paramagnetic behaviour that changes towards the weak paramagnetic when manganese oxide was replaced with zinc oxide.     

塑料闪烁体的辐照特性

利用⁶⁰Co放射源分别对3种塑料闪烁体(BC-408, EJ-200, BC-404)进行辐照损伤研究, 比较辐照前后的透射谱、发射谱及光产额的变化, 发现3种闪烁体在低剂量具有较好的抗辐照性能; 当照射剂量超过1.44×10⁴Gy时,透射谱明显变坏, 光输出减少很严重, 但发射谱却保持不变.     

Homogeneous immunoassays

Applied Biochemistry and Biotechnology -