Highly Hydroxylated Buckminsterfullerene Complexes with an Endohedral Iodide Anion.

The properties of the complexes I-@C60(OH)20 and I-@C60(OH)30 have been determined using the quantum chemical DFT PBE0 method to assess the possibility of synthesis of highly hydroxylated fullerene endo-iodides for the use in radiotherapy of different organs. The arrangement of the hydroxyl groups corresponds to the location of halogen atoms in (D5d)-C60F20 and (D3d)-C60Cl30. Negative-charged iodine is localized in the center of the fullerene cavity and has no significant influence on the IR spectra of hydroxylated fullerenes. The exothermic effect of iodide anion encapsulation in C60(OH)n (0.33 eV at n = 20; 0.03 eV at n = 30) is smaller than in C60 (0.78 eV). The energies of the lower excited singlet states computed by the TD DFT method for I-@C60(OH)n (2.11 eV at n = 20; 1.77 eV at n = 30) are larger than those for I-@C60 (1.36 eV). They indicate a low reactivity, making it possible to synthesize such complexes for medical use.

[The effects of a trehalose-based drug used after laser keratorefractive surgeries]. / Rezul'taty primeneniya preparata na osnove Tregalozy posle lazernykh keratorefraktsionnykh operatsii.

PURPOSE: To analyze the effectiveness of artificial tear drops Thealoz (trehalose 3%) in the correction of dry eye syndrome (DES) after ReLEx SMILE and FEMTO LASIK keratorefractive surgeries. MATERIAL AND METHODS: The study included 20 patients (40 eyes) who underwent a keratorefractive surgery and were prescribed instillations of Thealoz artificial tear drops for the correction of dry eye syndrome. Patients were divided into 2 group: the 1st group consisted of 10 patients who underwent ReLEx SMILE surgery, the 2nd group - 10 patients after FEMTO LASIK. The effectiveness of the treatment was evaluated at 1 and 3 months after the surgery using Ocular Surface Disease Index (OSDI), changes in the anterior corneal epithelium (Oxford scale), and tear break-up time (Norn's test). RESULTS: It was found that the use of artificial tear drops Thealoz regardless of the type of keratorefractive surgery helps reduce discomfort based on the OSDI questionnaire from 10.90±4.55 to 10.20±4.07 and 8.89±3.26 points by 1 and 3 months of the follow-up, respectively (p≤0.05). The degree of epitheliopathy according to the Oxford scale decreases from 0.73±0.75 to 0.25±0.43 points 3 months after the surgery (p≤0.05), which is accompanied by a significant increase in tear break-up time (Norn's test) from 11.18±1.19 to 12.43±1.03 and 12.45±1.03 seconds 1 and 3 months after treatment, respectively (p≤0,05). CONCLUSION: Complex evaluation of the ocular surface has proved that artificial tear drops Thealoz is effective in reducing DES manifestations after keratorefractive surgery. The results clearly demonstrate that the drug helps increase stability of the tear break-up time, as well as contributes to the decrease in epitheliopathy and subjective discomfort sensations, giving grounds to widen its use in clinical practice.

[Artificial tear drops Thealoz in the correction of dry eye syndrome after keratorefractive surgery]. / Primenenie preparata Tealoz v korrektsii sindroma sukhogo glaza posle keratorefraktsionnykh operatsii.

PURPOSE: To analyze the effectiveness of artificial tear drops Thealoz (trehalose 3%) in the correction of dry eye syndrome (DES) after keratorefractive surgery based on instrumental monitoring of the condition of eye surface. MATERIAL AND METHODS: The study included 20 patients (40 eyes) who underwent a keratorefractive surgery and were prescribed instillations of Thealoz artificial tear drops for the correction of dry eye syndrome. Patients were divided into 2 groups: the 1st group consisted of 10 patients who underwent ReLEx SMILE surgery, the 2nd group - 10 patients after FEMTO LASIK. The effectiveness of the treatment was evaluated at 1 and 3 months after the surgery using conventional instrumental monitoring: tear break-up time (Norn's test), tear film osmolarity test and OCT-meniscometry. RESULTS: Regardless of the type of surgery, tear film break-up time has significantly increased from 11.16±0.38 sec to 12.95±0.24 (p≤0.05) and 13.85±0.03 (p≤0.05) by months 1 and 3, respectively; it correlated with progressive decrease of tear film osmolarity from 317.29±1.39 to 308.00±0.79 mOsm/L (p≤0.05) at one month, and by the 3rd month - to 301.75±0.27 mOsm/L (p≤0.05). An improvement in OCT-meniscometry parameters was also observed in the form of a significant increase of the height and depth after 1 and 3 months. CONCLUSION: The use of artificial tear drops Thealoz contributes to the reduction of DES manifestations after keratorefractive surgery: increased stability of the tear film, restoration of the tear meniscus parameters and tear film osmolarity. The use of trehalose ophthalmic solution is advisable in patients after keratorefractive surgery.

[Syndrome of mild encephalopathy with a reversible splenial corpus callosum lesion]. / Sindrom umerennoi éntsefalopatii s obratimym porazheniem valika mozolistogo tela.

Mild encephalopathy with a reversible splenial lesion (MERS) is a clinico-radiological syndrome that has been associated with a variety of underlying etiologies including viral and bacterial infections, epilepsy and antiepileptic drug cessation, hypoglycemia and electrolyte imbalance. We report a case of a 24-year-old woman who had an isolated splenial lesion in the corpus callosum on neuroimaging associated with MERS.

LCAO-based theoretical study of PbTiO3 crystal to search for parity and time reversal violating interaction in solids.

An experiment towards the search for the interaction of the Schiff moment (S) of the (207)Pb nuclei with electrons in PbTiO3 crystal which violates the time reversal (T) and space parity (P) symmetries was proposed by Mukhamedjanov and Sushkov [Phys. Rev. A 72, 034501 (2005)]. The interpretation of the experiment in terms of the Schiff moment requires knowledge of an electronic density gradient parameter (usually designated as X) on the Pb nucleus in the crystal, which is determined by the electronic structure of the crystal. Here we propose a theoretical approach to calculate the properties in solids which are directly sensitive to the changes of valence electron densities in atomic cores but not in the valence spatial regions (Mössbauer parameters, hyperfine structure (HFS) constants, parameters of T,P-odd Hamiltonians, etc. [L. V. Skripnikov and A. V. Titov, Phys. Rev. A 91, 042504 (2015)]). It involves constructing the crystalline orbitals via the linear combination of atomic orbitals and employs a two-step concept of calculating such properties that was earlier proposed by us for the case of heavy-atom molecules. The application of the method to the PbTiO3 crystal results in the energy shift, Δε=0.82×10(6)S((207)Pb)eaB (3)eV, due to the T,P-odd interactions. The value is compared to the corresponding parameter in diatomic molecules (TlF, RaO, PbO), which have been proposed and used in the past decades in the search for the nuclear Schiff moment. We also present the calculation of the electric field gradient at the Pb nucleus in PbTiO3 for the comparison with other solid-state electronic structure approaches.

[RADIATION SAFETY DURING REMEDIATION OF THE "SEVRAO" FACILITIES].

Within a framework of national program on elimination of nuclear legacy, State Corporation "Rosatom" is working on rehabilitation at the temporary waste storage facility at Andreeva Bay (Northwest Center for radioactive waste "SEVRAO"--the branch of "RosRAO"), located in the North-West of Russia. In the article there is presented an analysis of the current state of supervision for radiation safety of personnel and population in the context of readiness of the regulator to the implementation of an effective oversight of radiation safety in the process of radiation-hazardous work. Presented in the article results of radiation-hygienic monitoring are an informative indicator of the effectiveness of realized rehabilitation measures and characterize the radiation environment in the surveillance zone as a normal, without the tendency to its deterioration.

[RADIATION HYGIENIC MONITORING AT THE AREA OF THE LOCATION OF THE FAR EASTERN CENTER FOR RADIOACTIVE WASTE MANAGEMENT (FEC "DALRAO"--BRANCH OF FSUE "ROSRAO")].

Intensification ofactivities in the field of spent nuclear fuel (SNF) and radioactive waste (RW) management in the Far East region of Russia assumes an increase of the environmental load on the territories adjacent to the enterprise and settlements. To ensure radiation safety during works on SNF and radioactive waste management in the standard mode of operation and during the rehabilitation works in the contaminated territories, there is need for the optimization of the existing system of radiation-hygienic monitoring, aimed at the implementation of complex dynamic observation of parameters of radiation-hygienic situation and radiation amount of the population living in the vicinity of the Far Eastern Center for Radioactive Waste Management (FEC "DALRAO"). To solve this problem there is required a significant amount of total and enough structured information on the character of the formation of the radiation situation, the potential ways of the spread of man-made pollution to the surrounding area, determining the radiation load on the population living in the vicinity of the object. In this paper there are presented the results of field studies of the radiation situation at the plant FEC "DALRAO", which were obtained during the course of expedition trips in 2009-2012.

Predictions for the leptonic Dirac CP violation phase: a systematic phenomenological analysis.

We derive predictions for the Dirac phase [Formula: see text] present in the [Formula: see text] unitary neutrino mixing matrix [Formula: see text], where [Formula: see text] and [Formula: see text] are [Formula: see text] unitary matrices which arise from the diagonalisation, respectively, of the charged lepton and the neutrino mass matrices. We consider forms of [Formula: see text] and [Formula: see text] allowing us to express [Formula: see text] as a function of three neutrino mixing angles, present in U, and the angles contained in [Formula: see text]. We consider several forms of [Formula: see text] determined by, or associated with, symmetries, tri-bimaximal, bimaximal, etc., for which the angles in [Formula: see text] are fixed. For each of these forms and forms of [Formula: see text] allowing one to reproduce the measured values of the neutrino mixing angles, we construct the likelihood function for [Formula: see text], using (i) the latest results of the global fit analysis of neutrino oscillation data, and (ii) the prospective sensitivities on the neutrino mixing angles. Our results, in particular, confirm the conclusion, reached in earlier similar studies, that the measurement of the Dirac phase in the neutrino mixing matrix, together with an improvement of the precision on the mixing angles, can provide unique information as regards the possible existence of symmetry in the lepton sector.

Theoretical study of thorium monoxide for the electron electric dipole moment search: electronic properties of H(3)Δ(1) in ThO.

Recently, improved limits on the electron electric dipole moment, and dimensionless constant, kT,P, characterizing the strength of the T,P-odd pseudoscalar-scalar electron-nucleus neutral current interaction in the H(3)Δ1 state of ThO molecule were obtained by the ACME collaboration [J. Baron et al., Science 343, 269 (2014)]. The interpretation of the experiment in terms of these fundamental quantities is based on the results of theoretical study of appropriate ThO characteristics, the effective electric field acting on electron, Eeff, and a parameter of the T,P-odd pseudoscalar-scalar interaction, WT,P, given in Skripnikov et al. [J. Chem. Phys. 139, 221103 (2013)] by St. Petersburg group. To reduce the uncertainties of the given limits, we report improved calculations of the molecular state-specific quantities Eeff, 81.5 GV/cm, and WT,P, 112 kHz, with the uncertainty within 7% of the magnitudes. Thus, the values recommended to use for the upper limits of the quantities are 75.8 GV/cm and 104 kHz, correspondingly. The hyperfine structure constant, molecule-frame dipole moment of the H(3)Δ1 state, and the H(3)Δ1 → X(1)Σ(+) transition energy which, in general, can serve as a measure of reliability of the obtained Eeff and WT,P values are also calculated. In addition, we report the first calculation of g-factor for the H(3)Δ1 state of ThO. The results are compared to the earlier experimental and theoretical studies, and a detailed analysis of uncertainties of the calculations is given.

CP-violating effect of the Th nuclear magnetic quadrupole moment: accurate many-body study of ThO.

Investigations of CP violation in the hadron sector may be done using measurements in the ThO molecule. Recent measurements in this molecule improved the limit on the electron electric dipole moment (EDM) by an order of magnitude. Another time-reversal (T) and parity (P)-violating effect in 229ThO is induced by the nuclear magnetic quadrupole moment. We perform nuclear and molecular calculations to express this effect in terms of the strength constants of T, P-odd nuclear forces, neutron EDM, QCD vacuum angle θ, quark EDM, and chromo-EDM.

[Radio-ecological situation in the area of JSC "Priargunsky Production Mining and Chemical Association"].

In order to assess the radioecological situation created in the area of the location of diversified uranium mining enterprise "Priargunsky Production Mining and Chemical Association" (PIMCU) there was investigated the radioactivity of a number of the compartments of environment, both at the industrial site and beyond it, as well as the volume activity of radon inside the ground and working premises. Radioecological situation in the vicinity of the uranium mines was performed in comparison with the background (fixed reference, control) district, where there is no uranium mining. Performed studies have shown the significant excess content of 226Ra, 232Th, 210Pb, 222Rn in soil, water open water bodies and local foods near uranium mines compared to areas outside the zone of influence of uranium mining that allows to make a conclusion about the significant technogenic pollution of local areas of the plant and adjoining territory.

[Regulatory supervision and radiation survey in the area of location of former military technical bases].

Activities related to the rehabilitation of areas and facilities of the temporary storage of spent nuclear fuel and radioactive waste (SNF and RW) at Andreeva Bay and Gremikha on the Kola Peninsula and in the Primorsky Krai in the Russian Far East is an important component of the regulatory functions of the Federal Medical biological Agency (FMBA of Russia). Technical support to the FMBA of Russia in this activity is provided by A.L Burnazyan Federal Medical Biophysical Center Main research interests include evaluation of radiological threats to determine the priority directions of regulation, a detailed analysis of the radiation situation at areas, territories and in vicinity of temporary waste storage facilities, radiation control and environmental monitoring, the development of digital maps and geoinformation systems, project expertise in the field of rehabilitation of PVC including the management of SNF and RW Implementation of these natural, practical and theoretical works is completed by development a set of regulatory documents ensuring adherence to radiation safety for the stuff population and the environment, and the also documents governing the management of SNF and RW waste in the territories of PVC.

Communication: theoretical study of ThO for the electron electric dipole moment search.

An experiment to search for the electron electric dipole moment (eEDM) on the metastable H(3)Δ1 state of ThO molecule was proposed and now prepared by the ACME Collaboration [http://www.electronedm.org]. To interpret the experiment in terms of eEDM and dimensionless constant kT, P characterizing the strength of the T,P-odd pseudoscalar-scalar electron-nucleus neutral current interaction, an accurate theoretical study of an effective electric field on electron, Eeff, and a parameter of the T,P-odd pseudoscalar-scalar interaction, WT, P, in ThO is required. We report our results for Eeff (84 GV/cm) and WT, P (116 kHz) together with the hyperfine structure constant, molecule frame dipole moment, and H(3)Δ1 → X(1)Σ(+) transition energy, which can serve as a measure of reliability of the obtained Eeff and WT, P values. Besides, our results include a parity assignment and evaluation of the electric-field dependence for the magnetic g factors in the Ω-doublets of H(3)Δ1.

Independent regulatory examination of radiation situation in the areas of spent nuclear fuel and radioactive wastes storage in the Russian far east.

This paper describes the findings of the radiation situation analysis on-site near Sysoeva and Razbojnik Bays. The results of radiation monitoring performed by radiological laboratory of DalRAO and studies performed by the experts from the Burnasyan Federal Medical Biophysical Centre have been used in the course of analysis. On the industrial sites, gamma dose rate reaches 60 µSv h(-1), and the specific activities of man-made radionuclides in soil reach 2.5 × 10(4) Bq kg(-1) for (137)Cs, 7.6 × 10(3) Bq kg(-1) for (90)Sr and 2.0 × 10(3) Bq kg(-1) for (60)Co. Beyond the industrial sites, there are three local parts of the area on the coast and in the off-shore water area, contaminated with man-made radionuclides. Gamma dose rate reaches 8 µSv h(-1). The radionuclide contents in soil at this area reach 3.6 × 10(3), 2.8 × 10(3) and 19 Bq kg(-1) for (137)Сs, (90)Sr and (60)Со, respectively. At the remaining part of the area nearby Sysoeva Bay, the radiation situation complies with natural background.

Radiological criteria for the remediation of sites for spent fuel and radioactive waste storage in the Russian Northwest.

In the 1960s, two technical bases of the Northern Fleet were created in Northwest Russia, at Andreeva Bay in the Kola Peninsula and Gremikha village on the coast of the Barents Sea. They maintained nuclear submarines, performing receipt and storage of radioactive waste and spent nuclear fuel, and are now designated sites of temporary storage (STSs). An analysis of the radiation situation at these sites demonstrates that substantial long-term remediation work will be required after the removal of the waste and spent nuclear fuel. Regulatory guidance is under development to support this work. Having in mind modern approaches to guaranteeing radiation safety, the primary regulatory focus is on a justification of dose constraints for determining acceptable residual contamination which might lead to exposure to workers and the public. For these sites, four principal options for remediation have been considered-renovation, conversion, conservation and liquidation. This paper describes a system of recommended dose constraints and derived control levels formulated for each option. The unconditional guarantee of long-term radioecological protection provides the basis for criteria development. Non-exceedance of these dose constraints and control levels implies compliance with radiological protection objectives related to the residual contamination. Dose reduction below proposed dose constraint values must also be carried out according to the optimisation principle. The developed criteria relate to the condition of the facilities and the STS areas after the termination of remediation activities. The proposed criteria for renovation, conversion, conservation and liquidation are entirely within the dose limits adopted in Russia for the management of man-made radiation sources, and are consistent with ICRP recommendations and national practice in other countries. The proposed criteria for STS remediation and new industrial (non-radiation-hazardous) facilities and buildings on the remedied sites had, until now, no analogues in the Russian system of regulation of radiation-hygienic standardisation. The proposals made here may serve as a basis for corresponding standards at other sites.

Regulatory supervision of sites for spent fuel and radioactive waste storage in the Russian northwest.

In the 1960s two technical bases for the Northern Fleet were created in the Russian northwest at Andreeva Bay in the Kola Peninsula and Gremikha village on the coast of the Barents Sea. They maintained nuclear submarines, receiving and storing radioactive waste and spent nuclear fuel. No further waste was received after 1985, and the technical bases have since been re-categorised as temporary storage sites. The handling of these materials to put them into a safe condition is especially hazardous because of their degraded state. This paper describes regulatory activities which have been carried out to support the supervision of radiological protection during recovery of waste and spent fuel, and to support regulatory decisions on overall site remediation. The work described includes: an assessment of the radiation situation on-site; the development of necessary additional regulatory rules and standards for radiation protection assurance for workers and the public during remediation; and the completion of an initial threat assessment to identify regulatory priorities. Detailed consideration of measures for the control of radiation exposure of workers and radiation exposure of the public during and after operations and emergency preparedness and response are complete and provided in sister papers. The continuing requirements for regulatory activities relevant to the development and implementation of on-going and future remediation activities are also outlined. The Norwegian Radiation Protection Authority supports the work, as part of the Norwegian Government's plan of action to promote improvements in radiation protection and nuclear safety in northwest Russia.

Is E112 a relatively inert element? Benchmark relativistic correlation study of spectroscopic constants in E112H and its cation.

We report the first results of relativistic correlation calculation of the spectroscopic properties for the ground state of E112H and its cation in which spin-orbit interaction is taken into account non-perturbatively. Studying the properties of E112 (eka-Hg) is required for chemical identification of its long-lived isotope, (283)112. It is shown that appropriate accounting for spin-orbit effects leads to dramatic impact on the properties of E112H whereas they are not so important for E112H(+). The calculated equilibrium distance, R(e) (calc)=1.662 Angstrom, in E112H is notably smaller than R(e) (expt)=(1.738+/-0.003) Angstrom and R(e) (calc)=1.738 Angstrom in HgH, whereas the dissociation energy, D(e) (calc)=0.42 eV, in E112H is close to D(e) (expt)=0.46 eV and D(e) (calc)=0.41 eV in HgH. These data are quite different from R(e) (NH)=1.829 Angstrom and D(e) (NH)=0.06 eV obtained for E112H within the scalar-relativistic Douglas-Kroll approximation. Our results indicate that E112 should not be expected to behave like a noble gas in contrast to the results by other authors.

Relativistic effective core potential calculations of Hg and eka-Hg (E112) interactions with gold: spin-orbit density functional theory modeling of Hg-Aun and E112-Aun systems.

Interactions of eka-Hg (E112) and Hg atoms with small gold clusters were studied in the frame of the relativistic effective core potential model using the density functional theory (DFT) approach incorporating spin-dependent (magnetic) interactions. The choice of the exchange-correlation functional was based on a comparison of the results of DFT and large-scale coupled cluster calculations for E112Au and HgAu at the scalar relativistic level. A close similarity between the E112Aun and HgAun equilibrium structures was observed. The E112 binding energies on Aun are typically smaller than those for Hg by ca. 25%-32% and the equilibrium E112-Au separations are always slightly larger than their Hg-Au counterparts.

In search of the electron electric dipole moment: relativistic correlation calculations of the P,T-violating effect in the ground state of HI+.

We report the first results of ab initio relativistic correlation calculation of the effective electric field on the electron, E(eff), in the ground state of the HI+ cation. This value is required for interpretation of the suggested experiment on the search for the electron electric dipole moment. The generalized relativistic effective core potential, Fock-space relativistic coupled cluster with single and double cluster amplitudes (RCC-SD), and spin-orbit direct configuration interaction (SODCI) methods are used, followed by nonvariational one-center restoration of the four-component wave function in the iodine core. The RCC-SD value is E(eff) = 0.345 x 10(24) Hz/e cm and SODCI study gives E(eff) = 0.336 x 10(24) Hz/e cm (our final value). The structure of chemical bonding in HI+ is clarified, and a significant deviation of our value from that of Ravaine et al. [Phys. Rev. Lett. 94, 013001 (2005)] is explained.