The torsional frequencies have been rigorously evalulated in the compounds 1,2,4,5-tetrachloro-3,6-dinitrobenzene and 1,3,5-trichloro-2,4-dinitrobenzene over an extended temperature range (77K–392K) using the experimental results of NQR and crystal structure data. The values have been compared with those obtained by using the X-ray thermal parameters.

Lattice vibrational properties of uranium pnictides have been studied using breathing shell model (BSM) which includes breathing motion of electrons of the U-atoms due tof−d hybridization. The phonon dispersion curves of U-pnicitides calculated from the present model agree reasonably well with the measured data. A comparison has been made between BSM and our results reported earlier obtained from three-body force rigid ion model to reveal the importance of the short-range electron-phonon interactions in these compounds. We also report, for the first time, the two phonon density of states and specific heat for these compounds.

The electronic structure and high pressure structural phase transition in lanthanum and cerium antimonides have been investigated using the tight binding LMTO method. Calculation of the total energy reveals that the simple tetragonal structure is stable at high pressure for both the compounds. In LaSb, the calculated values of the equilibrium cell volume and the cell volume at which phase transition occurs agree with the experimental results. However, in CeSb, the agreement is not so good. We have also predicted the most favouredc/a value in the simple tetragonal phase for these compounds. Further, we present the calculated results on the electronic structure of these systems at the equilibrium as well the reduced cell volumes.

The method of curve fitting of the experimentally obtained absorption edge has been developed and successfully adopted to study the precise variation in the density of states responsible for the occurrence of the white line associated with theL_II andL_III absorption discontinuities of rare earth (RE) in their sesquioxides. The theoretical equation and the curve fitting routine is flexible enough to include all the transitions responsible for XANES as well as other phenomena such as, screening effect, variation in the potential around the metal ion due to surrounding ligand ion, charge transfer etc.

The (1, 0), (0, 1) and (0, 2) bands ofD→X system of lead monoxide have been excited in RF discharge source and photographed in the seventh order of a 2-meter PGS. Intensity records of the rotational lines have been obtained. Rotational constants and the intensity measurements ofQ andP branch lines of the above three bands andJ numbering are used to calculate the effective rotational temperature of the source emitting the spectrum of²⁰⁸Pb¹⁶O molecule.

Copper sulphide films prepared by reactive evaporation, when heated in air at 500 K, oxidized to Cu₂O after a series of intermediate chemical transitions. Golden yellow coloured Cu₂O films showed a large absorption before the fundamental absorption edge. The optical band gap was found to be (2.29±0.02)eV. When these Cu₂O films were further heated they got converted to CuO and the optical band gap was found to be (2.17±0.02)eV.

In this paper, we discuss the detailed optical design of a beam line that is under construction on the synchrotron radiation source, Indus-1. Toroidal mirrors are used as pre-and post- focusing elements and a toroidal grating monochromator as a dispersing element. Using three interchangeable gratings, this monochromator will give, at a moderate resolution, a good throughput on the sample in the wavelength range 40 to 1000 Å. Effect of various parameters and their optimization on the resolution and throughput characteristics have been studied by ray tracing calculations, and presented.

Optical design of a plane grating monochromator beam line for X-ray spectroscopic studies to be installed on INDUS-1 is studied using ray tracing technique. The main components of the beam line are pre- and post-elliptical mirrors and the plane mirror-grating dispersing system. The ideal positions of the optical components are decided by using our analytical formulation of the Riemer’s kinetic principle for reflecting synchrotron radiation onto the same spot of the dispersing grating. The program is developed indigenously and can be used on a PC. The tangent error and microroughness of the mirrors is explicitly accounted for in the program. The wavelength dependent absorption of radiation at the different reflecting surfaces is also included for calculations of the optical throughput. The dependence of the final image line shape and resolution on various beam line parameters is calculated. The results are useful in deciding the tolerances of the various beam line components and their positions.

Extensive studies have been carried out on the optical conversion of F and F-aggregate colour centres produced in lithium fluoride single crystal on gamma irradiation. Using 308 nm XeCl laser it has been shown that significantly large population build-up of F₃⁺ centre and reduction in the population of undesirable F₂ centres can be achieved in gamma irradiated crystal at room temperature due to multistep photoionization processes. These and other investigations have provided a scheme for possible laser action based on F₃⁺ colour centres in LiF crystal at room temperature.