Studies of chemical hardness and Fukui function using the exact solution of the density functional theory

Neal's procedure has been applied to determine the electron density ρ(x) for the H₂ molecule. The chemical hardness has been calculated employing the ab initio and density functional theory methods and the values are found to be reasonably good. The principle of maximum hardness (PMH) was tested. Fukui functions and the distribution of electron density around the internuclear distance were studied employing the electron density of the H₂ molecule. © 2001 John Wiley & Sons, Inc. Int J Quant Chem 81: 4–10, 2001     

Role of Z1 centres in radiation hardening of NaCl:Ba2+ crystals

Radiation hardening studies of undoped NaCl and NaCl crystals doped with barium have been carried out both in the as-grown state and after quenching them from 650°C. It is observed that the radiation hardening is more in doped crystals and the results are explained taking into consideration the role of Z₁-centres.     

Infrared and Raman spectroscopic studies of L‐valinium picrate

The vibrational assignments of the observed wavenumbers have been made by analyzing the infrared and Raman spectra of L ‐valinium picrate in the crystalline state at room temperature. L ‐Valinium acts as the cation of the crystal and the carbonyl CO group exists in the protonated form in it. Asymmetric deformation and symmetric deformation modes of the isopropyl group have been identified, indicating that the two CH₃ groups are in different environments. The stretching and bending modes of the various functional groups have been shifted owing to the extensive intermolecular hydrogen bonding in the crystal. The symmetry of the picrate anion has not been modified in the crystal by the hydrogen bonding with the cation. Fermi resonance is also observed. Copyright © 2006 John Wiley & Sons, Ltd.     

A study of complex glow curves of Quenched NaCl:Ca crystals

Glow curves of the thermally pretreated NaCl:Ca crystals are recorded and are found to be complex in nature. The complex glow curve is analysed using thermal cleaning technique and the trap parameters are calculated by various methods. The glow peaks have been tentatively attributed to impurity and various types of colour centers.