The satellite band patterns in the near ultraviolet absorption spectra of isotopic compounds of acetaldehyde

The 3700 A - 3000 A absorption spectra of CH3CHO and its isotopic compounds such as CH3CDO, CD3CHO and CD3CDO were studied in the gas phase at room temperature and low temperatures. The low resolution spectra of the compounds were recorded by a 1.5 m Baush and Lomb grating spectrograph. The high resolution spectra were recorded by a Ebert spectrograph with the Echelle grating and the holographic grating separately. The multiple reflection cells were used to achieve the long path length. The pressure-path length used for the absorption spectrum of CH 3CHO was up to 100 mm Hg )( 91 . 43mo The emission spectrum and the excitation spectrum of CH3CHO were also recorded in this research. The calculated satellite band patterns \vhich were ob-tailied by the method of Lewis were used to compare with the observed near UV absorption spectrum of acetaldehyde. These calculated satellite band patterns belonged to two cases: namely, the barriers-in-phase case and the barriers- out-of-phase case. Each of the calculated patterns corresponded to a stable conformation of acetaldehyde in the excited state . The comparisons showed that the patterns in the observed absorption spectra corresponded to the H-H eclipsed conformations of acetaldehyde in the excited state . The least squares fitting analysis showed that the barrier heights in the excited state were higher than in the ground state. Finally, the isotopic shifts for the isotopic compounds of acetaldehyde were compared to the compounds with the similar deuterium substitution.

Puckering structure in the infrared spectrum of cyclobutane

The theory of rotational-pucker-vibrational transitions in the vibrational spectrum of cyclobutane is reviewed. Puckering sideband structure on the 1453 cm-1v14 infra-red fundamental of C4H8 has been observed and analysed, in terms of two slightly different puckering potential functions for the ground and the excited vibrational states. The results have been fitted to quartic-quadratic potential functions in the puckering coordinate, with a barrier to inversion of 503 cm-1 (1•44 kcal mole-1 = 6•02 kJ mole-1) in the ground state and 491 cm-1 in the excited state ν14 = 1. For reasonable assumptions about the reduced mass, the equilibrium dihedral angle of the C4 ring is determined to be about 35°, in agreement with previous estimates. Ueda and Shimanouchi's observations on the 2878 cm-1 C4H8 band have been re-analysed, and puckering sidebands have also been observed and analysed for the 1083 cm-1v14 infra-red fundamental of C4D8. Pure puckering transitions have been observed in the Raman spectrum of C4H8 vapour. All of these observations are shown to be consistent with the same ground state puckering potential function.

Vibrational Renner-Teller effects in the infrared spectrum of carbonsuboxide

The infrared spectrum of carbon suboxide has been recorded with a resolution of 0•01cm-1 from 400 to 700 cm-1. The region from 530 to 570 cm-1 shows intense absorption due to the v6(Πu) band system, of which the fundamental band only has been assigned and analysed, giving v6=540•221 cm-1. The region 590 to 660 cm-1 shows weaker absorption due to the v5(Πg) band system appearing in combination with odd quanta of the v7(Πu) fundamental at 18 cm-1. The v5 + v7 band and several hot bands have been assigned and analysed, and the effective v7 bending potential in the v5 state has been deduced. This potential shows a splitting as the large amplitude bending coordinate q7 is displaced due to interaction between v5 and v7 analogous to the Renner-Teller effect in electronic spectroscopy. This splitting is about 4 cm-1 for the classical turning points in q7 and the mean q7 bending potential is closely similar to that in the ground state.

Kaon condensation and lambda-nucleon loop in the relativistic mean-field approach

The possibility of kaon condensation in high-density symmetric nuclear matter is investigated including both s- and p-wave kaon-baryon interactions within the relativistic mean-field (RMF) theory. Above a certain density, we have a collective (D) over bar (S) state carrying the same quantum numbers as the antikaon. The appearance of the (K) over bar (S) state is caused by the time component of the axial-vector interaction between kaons and baryons. It is shown that the system becomes unstable with respect to condensation of K-(K) over bar (S) pairs. We consider how the effective baryon masses affect the kaon self-energy coming from the time component of the axial-vector interaction. Also, the role of the spatial component of the axial-vector interaction on the possible existence of the collective kaonic states is discussed in connection with A-mixing effects in the ground state of high-density matter: Implications of K (K) over bar (S) condensation for high-energy heavy-ion collisions are briefly mentioned. (c) 2005 Elsevier B.V. All rights reserved.

Quantum coherence and uncertainty in the anisotropic XY chain

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Role of Mie scattering in the seeding of matter-wave superradiance

Matter-wave superradiance is based on the interplay between ultracold atoms coherently organized in momentum space and a backscattered wave. Here, we show that this mechanism may be triggered by Mie scattering from the atomic cloud. We show how the laser light populates the modes of the cloud and thus imprints a phase gradient on the excited atomic dipoles. The interference with the atoms in the ground state results in a grating that in turn generates coherent emission, contributing to the backward light wave onset. The atomic recoil "halos" created by the Mie-scattered light exhibit a strong anisotropy, in contrast to single-atom scattering.

Theoretical study of the absorption and nonradiative deactivation of 1-nitronaphthalene in the low-lying singlet and triplet excited states including methanol and ethanol solvent effects

The photophysics of the 1-nitronaphthalene molecular system, after the absorption transition to the first singlet excited state, is theoretically studied for investigating the ultrafast multiplicity change to the triplet manifold. The consecutive transient absorption spectra experimentally observed in this molecular system are also studied. To identify the electronic states involved in the nonradiative decay, the minimum energy path of the first singlet excited state is obtained using the complete active space self-consistent field//configurational second-order perturbation approach. A near degeneracy region was found between the first singlet and the second triplet excited states with large spin-orbit coupling between them. The intersystem crossing rate was also evaluated. To support the proposed deactivation model the transient absorption spectra observed in the experiments were also considered. For this, computer simulations using sequential quantum mechanic-molecular mechanic methodology was used to consider the solvent effect in the ground and excited states for proper comparison with the experimental results. The absorption transitions from the second triplet excited state in the relaxed geometry permit to describe the transient absorption band experimentally observed around 200 fs after the absorption transition. This indicates that the T-2 electronic state is populated through the intersystem crossing presented here. The two transient absorption bands experimentally observed between 2 and 45 ps after the absorption transition are described here as the T-1 -> T-3 and T-1 -> T-5 transitions, supporting that the intermediate triplet state (T-2) decays by internal conversion to T-1. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4738757]

Dual function of egg-covering in the Kentish plover Charadrius alexandrinus

Many bird species take recesses during incubation, and while the nests are unattended, the eggs may both be vulnerable to predation and reach suboptimal temperatures for embryo development. Perhaps to avoid these negative possibilities, some birds cover their eggs with materials when they depart from nests. We examined experimentally, using the ground-nesting Kentish plover as model species, whether egg-covering allows egg temperatures to remain within optimal limits for embryogenesis in unattended nests, thus reducing the requirements of contact incubation, and simultaneously maintain the eggs' camouflage. There was a negative relationship between nest attendance and ambient temperature, but only during mid-morning, the period of the day when egg-covering was most frequent. Indeed, during mid-morning egg-covering not only served to better camouflage the eggs, but also to maintain egg temperatures within optimal thermal thresholds for embryogenesis while the nests remained unattended. During other periods of the day, covered eggs in unattended nests overheated (e.g., afternoon) or did not reach the optimal temperature for embryogenesis (e.g., early morning). During periods in which eggs may be uncovered to alleviate overheating, unattended nests may be easier to locate by predators, because the eggs are less well camouflaged. Therefore, camouflage and appropriate thermal environment are inseparable functions of egg-covering in the ground-nesting Kentish plover.

Using 18O/2H, 3H/3He, 85Kr and CFCs to determine mean residence times and water origin in the Grazer and Leibnitzer Feld groundwater bodies (Austria)

Two groundwater bodies, Grazer Feld and Leibnitzer Feld, with surface areas of 166 and 103 km2 respectively are characterised for the first time by measuring the combination of d18O/d2H, 3H/3He, 85Kr, CFC-11, CFC-12 and hydrochemistry in 34 monitoring wells in 2009/2010. The timescales of groundwater recharge have been characterised by 131 d18O measurements of well and surface water sampled on a seasonal basis. Most monitoring wells show a seasonal variation or indicate variable contributions of the main river Mur (0–30%, max. 70%) and/or other rivers having their recharge areas in higher altitudes. Combined d18O/d2H-measurements indicate that 65–75% of groundwater recharge in the unusual wet year of 2009 was from precipitation in the summer based on values from the Graz meteorological station. Monitoring wells downstream of gravel pit lakes show a clear evaporation trend. A boron–nitrate differentiation plot shows more frequent boron-rich water in the more urbanised Grazer Feld and more frequent nitrate-rich water in the more agricultural used Leibnitzer Feld indicating that a some of the nitrate load in the Grazer Feld comes from urban sewer water. Several lumped parameter models based on tritium input data from Graz and monthly data from the river Mur (Spielfeld) since 1977 yield a Mean Residence Time (MRT) for the Mur-water itself between 3 and 4 years in this area. Data from d18O, 3H/3He measurements at the Wagna lysimeter station supports the conclusion that 90% of the groundwaters in the Grazer Feld and 73% in the Leibnitzer Feld have MRTs of <5 years. Only in a few groundwaters were MRTs of 6–10 or 11–25 years as a result of either a long-distance water inflow in the basins or due to longer flow path in somewhat deeper wells (>20 m) with relative thicker unsaturated zones. The young MRT of groundwater from two monitoring wells in the Leibnitzer Feld was confirmed by 85Kr-measurements. Most CFC-11 and CFC-12 concentrations in the groundwater exceed the equilibration concentrations of modern concentrations in water and are therefore unsuitable for dating purposes. An enrichment factor up to 100 compared to atmospheric equilibrium concentrations and the obvious correlation of CFC-12 with SO4, Na, Cl and B in the ground waters of the Grazer Feld suggest that waste water in contact with CFC-containing material above and below ground is the source for the contamination. The dominance of very young groundwater (<5 years) indicates a recent origin of the contamination by nitrate and many other components observed in parts of the groundwater bodies. Rapid measures to reduce those sources are needed to mitigate against further deterioration of these waters.

Characterization of underground cellars in the Duero Basin by GNSS, LIDAR and GPR techniques

The underground cellars of the Duero River basin are part of spread and damaged agricultural landscape which is in danger of disappearing. These architectural complexes are allocated next to small towns. Constructions are mostly dug in the ground with a gallery down or "barrel" strait through which you access the cave or cellar. This wider space is used to make and store wine. Observation and detection of the winery both on the outside and underground is essential to make an inventory of the rural heritage. Geodetection is a non-invasive technique, suitable to determinate with precision buried structures in the ground. The undertaken works include LIDAR survey techniques, GNSS and GPR obtained data. The results are used to identify with centimetric precision construction elements forming the winery. Graphic and cartographic obtained documents allow optimum visualization of the studied field and can be used in the reconstruction of the place.

Arg-302 facilitates deprotonation of Glu-325 in the transport mechanism of the lactose permease from Escherichia coli

A mechanistic model for lactose/H+ symport via the lactose permease of Escherichia coli proposed recently indicates that the permease must be protonated to bind ligand with high affinity. Moreover, in the ground state, the symported H+ is shared between His-322 (helix X) and Glu-269 (helix VIII), whereas Glu-325 (helix X) is charge-paired with Arg-302 (helix IX). Substrate binding at the outer surface induces a conformational change that leads to transfer of the H+ to Glu-325 and reorientation of the binding site to the inner surface. After release of the substrate, Glu-325 is deprotonated on the inside because of rejuxtapositioning with Arg-302. To test the role of Arg-302 in the mechanism, the catalytic properties of mutants Arg-302→Ala and Arg-302→Ser were studied. Both mutants are severely defective in active lactose transport, as well as in efflux or influx down a concentration gradient, translocation modes that involve net H+ movement. In marked contrast, the mutants catalyze equilibrium exchange of lactose and bind ligand with high affinity. These characteristics are remarkably analogous to those of permease mutants with neutral replacements for Glu-325, a residue that plays a direct role in H+ translocation. These observations lend strong support for the argument that Arg-302 interacts with Glu-325 to facilitate deprotonation of the carboxylic acid during turnover.

Numerical modeling of electromagnetic coupling phenomena in the vicinities of overhead power transmission lines.

Electromagnetic coupling phenomena between overhead power transmission lines and other nearby structures are inevitable, especially in densely populated areas. The undesired effects resulting from this proximity are manifold and range from the establishment of hazardous potentials to the outbreak of alternate current corrosion phenomena. The study of this class of problems is necessary for ensuring security in the vicinities of the interaction zone and also to preserve the integrity of the equipment and of the devices there present. However, the complete modeling of this type of application requires the three- -dimensional representation of the region of interest and needs specific numerical methods for field computation. In this work, the modeling of problems arising from the flow of electrical currents in the ground (the so-called conductive coupling) will be addressed with the finite element method. Those resulting from the time variation of the electromagnetic fields (the so-called inductive coupling) will be considered as well, and they will be treated with the generalized PEEC (Partial Element Equivalent Circuit) method. More specifically, a special boundary condition on the electric potential is proposed for truncating the computational domain in the finite element analysis of conductive coupling problems, and a complete PEEC formulation for modeling inductive coupling problems is presented. Test configurations of increasing complexities are considered for validating the foregoing approaches. These works aim to provide a contribution to the modeling of this class of problems, which tend to become common with the expansion of power grids.

Supplementary radiological measurements at the Maxey Flats radioactive waste burial site, 1976-1977 /

Issued Sept. 1978.

Upgrading hazardous waste disposal sites : remedial approaches.

Mode of access: Internet.

Landfill disposal of hazardous wastes : a review of literature and known approaches /

Issued Sept. 1975.