Molecular electric field mapping of some anions and cations of 2- aminopurine and 6- thioguanine

Electric fields of the anions, cations and neutral forms of 2-aminopurine and 6-thioguanine have been mapped. Certain important features of the maps are similar to those found earlier in the neutral and ionic forms of adenine and guanine. The computed electric field patterns satisfactorily explain reactive sites and biological activity of the molecules.     

Charge plate technique in recoil study: Evidence for collection of recoil charged species from solid targets on metal electrodes

The occurrence of charge on recoil⁵⁶Mn produced by the (n,γ) reaction in polycrystalline potassium permanganate has been examined using the ‘charge plate technique’. From considerations of capture gamma ray decay schemes and internal conversion it appears that, in a condensed medium, the recoil atom develops charge after losing much of its initial kinetic energy which allows collection on charged electrodes. Preliminary findings were presented at the International Symposium on Radiochemistry and Radiation Chemistry, RC-41 BARC, Bombay, Feb. 4–6 (1991).     

Variable electronegativity SCF-MO calculations on the electronic structure and spectra of some substituted benzenes I. Monosubstitutions

π-electron SCF-MO theory in its variable electronegativity formalism has been applied to some monosubstituted benzenes. Calculated charge densities and bond orders for the ground and the first excited electronic states are correlated with chemical reactivity and the changes in molecular geometry on electronic excitation. The calculated results for spectra are compared with those obtained using the PPP method and also with the available experimental data.     

Investigation of electronic structure and associated nuclear quadrupole interaction of adsorbed fluorine atoms on silicon surface

The electronic energy levels and wave functions of fluorine and chlorine atoms adsorbed at the <111> surface of silicon are obtained by the Hartree-Fock procedure applied to clusters simulating the surface structure. Minimising the total energy with respect to the positions of the halogen atoms, the Si-Cl distance in the adsorbed system was found to be in good agreement with that from a recent SEXAFS measurement, there being no corresponding data presently available for fluorine on silicon surface. The calculated¹⁹ f ^* nuclear quadrupole coupling constants using the electronic wave functions for SiH₃F and the larger cluster Si₄H₉F, simulating the surface, differed substantially in contrast to the situation for the Si-F distance, indicating that the quadrupole coupling is a more sensitive indicator of the adequacy of the cluster chosen to represent the surface system. Experimental results for the coupling constants are awaited for comparison with theory.     

MHD laminar wall jet over a curved surface in a variable normal magnetic field

The effects of a magnetic field on jets of an electrically conducting fluid flowing over a curved surface, in the presence of a variable normal magnetic field, are studied. It is noted that the convex surface curvature h and the magnetic interaction parameter m, in small perturbation similarity solution have qualitatively similar effects. They increase the mass flux, decrease the momentum flux, decrease the wall shear and cause an adverse pressure gradient in the flow field.