Liquid structure of vanadium tetrachloride from neutron diffraction study

Assuming the separation of the intermolecular scattering function into the radial and angular parts and using Egelstaffet al’s orientational model for tetrachlorides, the structure of liquid vanadium tetrachloride has been studied. It has been observed that such a separation is approximate for this liquid and the introduction of a third correction term is required to account for the molecular structure function. The chlorine-chlorine partial structure and effective angleaveraged intermolecular chlorine-chlorine potential in the liquid has been evaluated. Without taking the third correction term, introduced to generate theoretically the molecular structure function, the centre structure function has been obtained in an approximate way from the experimentally observed molecular structure function and from it the centre radial distribution function, centre direct correlation function and the angle-averaged vanadium-vanadium effective potential has been evaluated.     

A classical description of deep inelastic collisions with surface friction and deformation

The friction model for heavy ion induced fusion and deep inelastic nuclear reaction is extended to include deformation. Spheroidal deformation and relative motion of the mass centres of the two interacting nuclei are treated as dynamical variables. The radial frictional force has been assumed to be proportional to the rate of change of the separation between the two surfaces instead of the two centres of mass. The friction coefficients remain unaltered. The potential as a function of deformation and separation distance are generated by a single folding procedure. The model is applied to⁴⁰Ar+²³²Th at 379 MeV (Lab) and¹³⁶Xe+²⁰⁹Bi at 1,130 MeV (Lab). In case of the former, the energy loss, which has not been properly accounted for before, is now satisfactorily explained and in the case of the latter the model predicts the absence of fusion in agreement with experiment.     

Origin of charge-orbital order in the half-doped manganites

The microscopic origin of the charge and orbital order in the half-doped manganites is examined from ab initio density-functional calculations and exact diagonalization studies. It is shown that the dominant mechanism responsible for the charge order is the Jahn-Teller coupling, with a lesser but significant contribution from the on-site Coulomb interaction. The band structure shows a sizable interchain coupling between the zigzag chains, leading to a considerable band dispersion normal to the chains, in sharp contrast with the zigzag chain physics.     

Bonding potential between two12C nuclei

The potential between two¹²C nuclei in linear chain configuration has been calculated microscopically using the Ali-Bodmerα-α potential. This potential shows a pocket and compares well in the tail region with the phenomenological potential extracted before, from the data on the quasi-molecular resonances of the¹²C +¹²C system. This provides support to the diatomic like rotation-vibration picture of quasi-molecular states.     

Kinetics of the thallic ion oxidation of olefins

The kinetics of oxidation of chalkone (phenyl styryl ketone) and cinnamaldehyde by T1 (III) acetate in aqueous acetic acid is of the first order in olefin and first order with respect to the oxidant. The parameters of the transition state theory have been computed. The rate of the reaction is strongly accelerated by increasing acid concentration. The reaction rate is also retarded by added sodium chloride and sodium acetate. The results have been interpreted in the light of the ionic mechanism considering T1 (OAc)₃ to be the active oxidant in aqueous acetic acid.     

An angular momentum expansion of energy and structure of high spin states

A new angular momentum expansion of level energies of ground-state band of even-even nuclei has been obtained which is found to converge rapidly even for the most back-bending nuclei. Attempts have been made to interpret the parameters and calculate them microscopically. It is found that nuclear structure in the forward bending region is quite different compared to that in the back-bending region.     

Spin-polarized two-dimensional electron gas at oxide interfaces

The possibility of formation of a fully spin-polarized 2D electron gas at the SrMnO_3/(LaMnO_3)_1/SrMnO_3 heterostructure is predicted from density-functional calculations. The La(d) electrons become confined in the direction normal to the interface in the electrostatic potential well of the positively charged layer of La atoms, acting as electron donors. These electrons mediate a ferromagnetic alignment of the Mn t_2g spins near the interface via Zener double exchange and become, in turn, spin-polarized due to the internal magnetic fields of the Mn moments.