Picture change error correction in the radial distributions of canonical orbital densities and total electron density of radon atom: the effect of the size of nucleus and the basis set limit

The 2nd order Douglas-Kroll-Hess (DKH2) and the Infinite Order Two Component (IOTC) radial distributions of electron density of canonical Hartree-Fock (HF) orbitals of radon atom are presented. Furthermore, the total electron density is revisited. The picture change error (PCE) correction is investigated by analytical means. The point charge model of nucleus and the Gaussian nucleus model are employed. The basis set is extrapolated by means of including tight s and also p Gaussians within the original triple zeta basis set. It is found that the DKH1 PCE corrected DKH2 total electron and s orbital contact densities are negative for the point charge model of nucleus if tight enough s Gaussians are included in the basis set. It is shown that this failure is caused due to the missing terms of the second order Douglas-Kroll transformation for the DKH2 electron density. PCE is found the most striking in the DKH2/IOTC electron density of s orbitals close to the nucleus. The radial distributions of the 2-component p _1/2 orbital densities are considerably affected by PCE at the nucleus as well. Furthermore, the PCE corrected DKH2/IOTC scalar p orbital densities have a non-zero value of electron density at nucleus and can be considered as an spin-orbit (SO) average of the p _1/2 and p _3/2 orbitals. The d and f orbitals are affected by PCE in the vicinity of the nucleus only little. The PCE corrected DKH2 and IOTC radial distributions of orbital densities are nodeless, which is completely in agreement with the radial distribution of the analytic or numeric DCH orbital densities.     

Modelling laser cleaning of low-absorbing substrates: the effect of near-field focussing

A three-dimensional model for laser cleaning of spherical, transparent particles on low-absorbing substrates has been developed. It takes into account near-field focussing of the laser radiation by the particles. The intensity distribution under a particle was found using Mie theory together with the geometrical optics approximation. This permits the estimation of the beam width at the substrate surface and the focal distance of the radiation coming from the spherical particle. These parameters are used to find the distribution of intensity within the low-absorbing substrate from the formula for a focussed Gaussian beam. This is in contrast with most other models of laser cleaning, which assume that all absorption occurs at the surface of the substrate. The energy criterion was used to calculate the threshold fluence. The model predicts threshold fluences of the order of 10³ J/cm² for silica spheres having a diameter of the order of a micron on silica substrates, assuming adhesion by van der Waals force. As this is well above the damage threshold for silica, it effectively predicts that laser cleaning of silica spheres from silica will be impossible. For glass slides the threshold fluence is predicted to be a factor of 10^-4 times smaller than that for silica slides (about 0.1 J/cm²). This is due to the much higher absorption of glass compared to that of silica at 248 nm. PACS 42.62.Cf; 81.65.Cf     

Stationary vacuum fields with a conformally flat three-space I. General theory

A generalized notion of conformastat space-times is introduced in relativity theory. In this sense, the conformastat space-time is stationary with the three-space of timelike Killing trajectories being conformally flat. A 3+1 decomposition of the field equations is given, and two classes of nonstatic conformastat vacuum fields are exhaustively investigated. The resulting three metrics form a NUT-type extension of the solution of the static conformastat vacuum problem. We conjecture that all conformastat vacuum space-times are axially symmetric.     

Thermal conductivity of oriented crystalline polymers

Thermal conductivities of six oriented semicrystalline polymers which range from 0.37 to 0.63 in crystallinity and 1 to 5 in draw ratio λ (up to about 15 for two polymers) have been measured between 100 and 340 K. It was found that for increasing λ the conductivity K_∥ (along the draw direction n?) increases rapidly while K_⊥ (normal to n?) decreases slightly; K_∥ also increases with temperature, but K_⊥ shows no simple pattern in temperature dependence. These general features can be reproduced reasonably well at low draw ratio (λ < 5) by the modified Maxwell model, and the discrepancy in details may be attributed to the fact that the model does not take into account the possible anisotropy of the amorphous phase of the oriented polymers. At high draw ratio the intercrystalline bridge effect becomes important, and one must resort to the Takayanagi model, but the lack of corroborating x-ray data has rendered a detailed comparison impossible.     

A scintillation detector with suppressed sensitivity to isotropic gamma-radiation

A composite scintillation detector consisting of two scintillators with different scintillation decay times, exhibiting a very low sensitivity to isotropic -radiation is presented in the paper. Detection characteristics of several such detectors have been experimentally verified and the rules for their design are given.     

Strange particle production in the hadrochemical model

Strange particle production in heavy ion collisions is calculated in the framework of a hadrochemical model. It is compared with the results of cascade and fireball model calculations and experimental data. The importance of πN and πΔ collisions in producing kaons and hyperons is pointed out.     

Spinal effects of acupuncture stimulation assessed by proton density-weighted functional magnetic resonance imaging at 0.2 T

Signal changes can be detected by proton density-weighted functional imaging in both the brain and the spinal cord. These are attributed to changes in extravascular water proton (signal enhancement by extravascular protons) density during neuronal activation. In this study, we used this technique to detect correlations between acupoint stimulation and neural activity in the spinal cord. Stimulation of acupoints associated with treatment of sensorimotor deficits (LI4 and LI11) was performed on 11 volunteers. During stimulation, 8 of the 11 subjects had consistent functional activations in C6/C7. A bilateral activation pattern was common. Our findings show that acupoint stimulation modulates activity in the spinal cord.     

Electron delocalization and dimerization in solid C59N doped C60 fullerene

Electron spin resonance and ab initio electronic structure calculations show an intricate relation between molecular rotation and chemical bonding in the dilute solid solution. The unpaired electron of C59N is delocalized over several C60 molecules above 700 K, while at lower temperatures it remains localized within short range. The data suggest that below 350 K rigid C59N-C60 heterodimers are formed in thermodynamic equilibrium with dissociated rotating molecules. The structural fluctuations between heterodimers and dissociated molecules are accompanied by simultaneous electron spin transfer between C60 and C59N molecules. The calculation confirms that in the C59N-C60 heterodimer the spin density resides mostly on the C60 moiety, while it is almost entirely on C59N in the dissociated case.