Overtone spectroscopy of some benzaldehyde derivatives

Overtone spectrum of o, m and p-nitrobenzaldehydes and p-chlorobenzaldehyde has been studied in 2000–12000 cm⁻¹ region. Vibrational frequencies and anharmonicity constants for aryl as well as alkyl CH stretch vibrations have been determined. We have also determined the internuclear distances for the aryl CH bond in the different molecules. The small variation observed in these distances is an indication of the substitution effect. It is observed that in the case of p-disubstituted benzens, the shift in aryl CH bond is proportional to sum of the Hammet σ of the substituents. However in the case of o-disubstituted benzenes it is only 80% of the para-substituted shift.     

Spinach--a software library for simulation of spin dynamics in large spin systems

We introduce a software library incorporating our recent research into efficient simulation algorithms for large spin systems. Liouville space simulations (including symmetry, relaxation and chemical kinetics) of most liquid-state NMR experiments on 40+ spin systems can now be performed without effort on a desktop workstation. Much progress has also been made with improving the efficiency of ESR, solid state NMR and Spin Chemistry simulations. Spinach is available for download at http://spindynamics.org.     

Phase measurement in nondegenerate three-wave mixing spectroscopy

A detailed model is presented that describes the temporal and spectral interference patterns resulting from phase-recovery infrared-visible sum-frequency spectroscopy. Included in this model are the effects of dispersive elements other than the phase shifting unit placed between the sample and local oscillator signals. This inclusion is critical when considering the interference patterns arising from studies of buried interfaces. Furthermore, in the midinfrared where it is difficult to have high visibility of the fringes, it is demonstrated that local field corrections have a significant effect on the shape of the interference pattern. By collecting and subsequently fitting a two-dimensional interference pattern displaying both temporal and spectral fringes, a complete characterization of all these effects is possible.     

A solution of the DGLAP equation for gluon at low x

We obtain a solution of the DGLAP equation for the gluon at low x first by expanding the gluon in a Taylor series and then using the method of characteristics. We test its validity by comparing it with that of Glück, Reya and Vogt. The convergence criteria of the approximation used are also discussed. We also calculate εF ₂(x,Q)²/ε In Q ² using its approximate relations with the gluon distribution at low x. The predictions are then compared with the HERA data.     

Scattering spherical voids in nanocrystalline TiO2- enhancement of efficiency in dye-sensitized solar cells

Spherical voids as light scattering centers in nanocrystalline TiO2 films were realized with polystyrene particles of diameter 400 nm, thus enhancing the photovoltaic performance by 25% on large areas, as well as providing an indication that these films can be used with electrolytes of higher viscosity.     

Multiple ionization of argon in coincidence with projectile ions in 60–120 MeV Si q+-Ar collisions

A projectile ion-recoil ion coincidence technique has been employed to study the multiple ionization and the charge transfer processes in collisions of 60–120 MeV Si ^q+ (q = 4−14) ions with neutral argon atoms. The relative contribution of different ionization channels, namely; direct ionization, electron capture and electron loss leading to the production of slow moving multiply charged argon recoil ions have been investigated. The data reported on the present collision system result from a direct measurement in the considered impact energy for the first time. The total ionization cross-sections for the recoil ions are shown to scale as q ^1.7/E _p ^0.5 , where E _p is the energy in MeV of the projectile and q its charge state. The recoil fractions for the cases of total- and direct ionizations are found to decrease with increasing recoil charge state j. The total ionization fractions of the recoils are seen to depend on q and to show the presence of a ‘shell-effect’ of the target. Further, the fractions are found to vary as 1/j ² upto j = 8+. The average recoil charge state 〈j〉 increases slowly with q and with the number of lost or captured electrons from or into the projectile respectively. The projectile charge changing cross-sections σ _qq′ are found to decrease with increasing q for loss ionization and to increase with q for direct-and capture ionization processes respectively. The physics behind various scaling rules that are found to follow our data for different ionization processes is reviewed and discussed.     

Structure of Plastic Crystalline Succinonitrile: High‐Resolution in situ Powder Diffraction

The temperature dependent (150–290 K) crystal structure of the low‐temperature α‐phase, and high temperature β‐phase, of succinonitrile has been determined by high resolution in situ powder diffraction. The α‐phase has a monoclinic unit cell that contains four gauche molecules and belongs to the P2₁/a space group. The crystal undergoes a reversible first‐order phase transition at 233 K into the high temperature β‐phase. The lattice parameters increase with temperature and the phase transition leads to an abrupt 6.7 % increase in volume. The β‐phase crystallizes into a bcc‐structure that belongs to the space group. The high temperature phase; however, is a highly disordered plastic crystal at room temperature that contains both gauche and trans molecules. The non‐linearity in the overall isotropic temperature‐factor indicates other possible phase transitions in the temperature range of 233–250 K.     

The nuts and bolts of distance determination and zero- and double-quantum coherence in photoinduced radical pairs

We describe in some detail the new method of distance determination for a photoinduced radical pair. Emphasis is on giving the nuts and bolts of the calculations that result in analytical expressions for in- and out-of-phase electron spin echo (ESE) envelope modulations, pulse flip-angle dependencies, zero- and double-quantum coherences, and the distance between the two radicals. The theoretical results are illustrated by a set of recent experiments on photosynthetic reaction centers.     

Microwave absorption studies of MgB2 superconductor

Microwave absorption studies have been carried out on MgB₂ superconductor using a standard X-band EPR spectrometer. The modulated low-field microwave absorption signals recorded for polycrystalline (grain size ∼ 10 μm) samples suggested the absence of weak-link character. The field dependent direct microwave absorption has been found to obey a ✓H dependence with two different slopes, which indicated a transition from strongly pinned lattice to flux flow regime.     

Effect of substrate temperature on electrical and magnetic properties of epitaxial La1−x Pb x MnO3 films

Epitaxial La_1−x Pb _x MnO₃ (LPMO) thin films, grown on (100) SrTiO₃ substrates by laser ablation technique at different temperatures between 600 and 850°C, have been characterized for electrical and magnetic properties. The temperature dependence of resistivity showed that the metal-insulator transition temperature (T _MI) decreases with increasing substrate temperature, which has been attributed to decrease in Pb content in the filsm. The YBa₂Cu₃O _x /La_1−x MnO₃ heterostructures, exhibiting both superconductivity and ferromagnetism, have been fabricated.