The GEOTRACES Intermediate Data Product 2014

The GEOTRACES Intermediate Data Product 2014 (IDP2014) is the first publicly available data product of the international GEOTRACES programme, and contains data measured and quality controlled before the end of 2013. It consists of two parts: (1) a compilation of digital data for more than 200 trace elements and isotopes (TEls) as well as classical hydrographic parameters, and (2) the eGEOTRACES Electronic Atlas providing a strongly inter-linked on-line atlas including more than 300 section plots and 90 animated 3D scenes. The IDP2014 covers the Atlantic, Arctic, and Indian oceans, exhibiting highest data density in the Atlantic. The TEI data in the IDP2014 are quality controlled by careful assessment of intercalibration results and multi-laboratory data comparisons at cross-over stations. The digital data are provided in several formats, including ASCII spreadsheet, Excel spreadsheet, netCDF, and Ocean Data View collection. In addition to the actual data values the IDP2014 also contains data quality flags and 1-sigma data error values where available. Quality flags and error values are useful for data filtering. Metadata about data originators, analytical methods and original publications related to the data are linked to the data in an easily accessible way. The eGEOTRACES Electronic Atlas is the visual representation of the IDP2014 data providing section plots and a new kind of animated 3D scenes. The basin-wide 3D scenes allow for viewing of data from many cruises at the same time, thereby providing quick overviews of large-scale tracer distributions. In addition, the 3D scenes provide geographical and bathymetric context that is crucial for the interpretation and assessment of observed tracer plumes, as well as for making inferences about controlling processes.

The massive neutron star or low-mass black hole in 2S 0921-630

We report on the optical spectroscopy of the eclipsing halo low-mass X-ray binary 2S 0921-630, which reveals the absorption-line radial velocity curve of the K0 III secondary star with a semiamplitude K-2=92.89+/-3.84 km s(-1), a systemic velocity gamma=34.9+/-3.3 km s(-1), and an orbital period P-orb of 9.0035+/-0.0029 days (1 sigma). Given the quality of the data, we find no evidence for the effects of X-ray irradiation. Using the previously determined rotational broadening of the mass donor and applying conservative limits on the orbital inclination, we constrain the compact object mass to be 2.0-4.3 M-circle dot (1 sigma), ruling out a canonical neutron star at the 99% level. Since the nature of the compact object is unclear, this mass range implies that the compact object is either a low-mass black hole with a mass slightly higher than the maximum possible neutron star mass (2.9 M-circle dot) or a massive neutron star. If the compact object is a black hole, it confirms the prediction of the existence of low-mass black holes, while if the object is a massive neutron star, its high mass severely constrains the equation of state of nuclear matter.

Estimating the masses of extra-solar planets

All extra-solar planet masses that have been derived spectroscopically are lower limits since the inclination of the orbit to our line-of-sight is unknown except for transiting systems. In theory, however, it is possible to determine the inclination angle, i, between the rotation axis of a star and an observer's line-of-sight from measurements of the projected equatorial velocity (v sin i), the stellar rotation period (P(rot)) and the stellar radius (R(*)). For stars which host planetary systems this allows the removal of the sin i dependency of extra-solar planet masses derived from spectroscopic observations under the assumption that the planetary orbits lie perpendicular to the stellar rotation axis.
We have carried out an extensive literature search and present a catalogue of v sin i, P(rot) and R(*) estimates for stars hosting extra-solar planets. In addition, we have used Hipparcos parallaxes and the Barnes-Evans relationship to further supplement the R(*) estimates obtained from the literature. Using this catalogue, we have obtained sin i estimates using a Markov-chain Monte Carlo analysis. This technique allows proper 1 Sigma two-tailed confidence limits to be placed on the derived sin i's along with the transit probability for each planet to be determined.
While we find that a small proportion of systems yield sin i's significantly greater than 1, most likely due to poor P(rot) estimations, the large majority are acceptable. We are further encouraged by the cases where we have data on transiting systems, as the technique indicates inclinations of similar to 90 degrees and high transit probabilities. In total, we are able to estimate the true masses of 133 extra-solar planets. Of these 133 extra-solar planets, only six have revised masses that place them above the 13M(J) deuterium burning limit; four of those six extra-solar planet candidates were already suspected to lie above the deuterium burning limit before correcting their masses for the sin i dependency. Our work reveals a population of high-mass extra-solar planets with low eccentricities, and we speculate that these extra-solar planets may represent the signature of different planetary formation mechanisms at work. Finally, we discuss future observations that should improve the robustness of this technique.

Electronic states and spin-forbidden cooling transitions of AlH and AlF

The feasibility of laser cooling AlH and AlF is investigated using ab initio quantum chemistry. All the electronic states corresponding to the ground and lowest two excited states of the Al atom are calculated using multi-reference configuration interaction (MRCI) and the large AV6Z basis set for AlH. The smaller AVQZ basis set is used to calculate the valence electronic states of AlF. Theoretical Franck-Condon factors are determined for the A(1)Pi -> X(1)Sigma(+) transitions in both radicals and found to agree with the highly diagonal factors found experimentally, suggesting computational chemistry is an effective method for screening suitable laser cooling candidates. AlH does not appear to have a transition quite as diagonal as that in SrF (which has been laser cooled) but the A(1)Pi -> X(1)Sigma(+) transition transition of AlF is a strong candidate for cooling with just a single laser, though the cooling frequency is deep in the UV. Furthermore, the a (3)Pi -> X(1)Sigma(+) transitions are also strongly diagonal and in AlF is a practical method for obtaining very low final temperatures around 3 mu K.

Shape and Rotation Modeling and Thermophysical Analysis of Near-Earth Asteroid (1917) Cuyo

We are conducting an ESO Large Program that includes optical photometry, thermal-IR observations, and optical-NIR spectroscopy of selected NEAs. Among the principal goals of the program are shape and spin-state modeling, and searching for YORP-induced changes in rotation periods. One of our targets is asteroid (1917) Cuyo, a near-Earth asteroid from the Amor group. We carried out an extensive observing campaign on Cuyo between April 2010 and April 2013, operating primarily at the ESO 3.6m NTT for optical photometry, and the 8.2m VLT at Paranal for thermal-IR imaging. Further optical observations were acquired at the ESO 2.2m telescope, the Palomar 200" Hale telescope (California), JPL’s Table Mountain Observatory (California) and the Faulkes Telescope South (Australia). We obtained optical imaging data for rotational lightcurves throughout this period, as the asteroid passed through a wide range of observational geometries, conducive to producing a good shape model and spin state solution. The preliminary shape and spin state model indicates a nearly spherical shape and a rotation pole at ecliptic longitude λ = 53° ± 20° and latitude β = -37° ± 10° (1-sigma error bars are approximate). The sidereal rotation period was measured to be 2.6899522 ± (3 × 10^-7) hours. Linkage with earlier lightcurve data shows possible evidence of a small change in rotation rate during the period 1989-2013. We applied the NEATM thermal model (Harris A., Icarus 131, 291, 1998) to our VLT thermal-IR measurements (8-19.6 μm), obtained in September and December 2011. The derived effective diameter ranges from 3.4 to 4.2 km, and the geometric albedo is 0.16 (+0.07, -0.04). Using the shape model and thermal fluxes we will perform a detailed thermophysical analysis using the new Advanced Thermophysical Model (Rozitis, B. & Green, S.F., MNRAS 415, 2042, 2011; Rozitis, B. & Green, S.F., MNRAS 423, 367, 2012). This work was performed in part at the Jet Propulsion Laboratory under a contract with NASA.

Ultracold, radiative charge transfer in hybrid Yb ion – Rb atom traps

Ultracold hybrid ion–atom traps offer the possibility of microscopic manipulation of quantum coherences in the gas using the ion as a probe. However, inelastic processes, particularly charge transfer can be a significant process of ion loss and has been measured experimentally for the ${\rm Y}{{{\rm b}}^{+}}$ ion immersed in a Rb vapour. We use first-principles quantum chemistry codes to obtain the potential energy curves and dipole moments for the lowest-lying energy states of this complex. Calculations for the radiative decay processes cross sections and rate coefficients are presented for the total decay processes; ${\rm Y}{{{\rm b}}^{+}}(6{\rm s}{{\;}^{2}}{\rm S})+{\rm Rb}(5{\rm s}{{\;}^{2}}{\rm S})\to {\rm Yb}(6{{{\rm s}}^{2}}{{\;}^{1}}{\rm S})+{\rm R}{{{\rm b}}^{+}}(4{{{\rm p}}^{6}}{{\;}^{1}}{\rm S})+h\nu $ and ${\rm Y}{{{\rm b}}^{+}}(6{\rm s}{{\;}^{2}}{\rm S})+{\rm Rb}(5{\rm s}{{\;}^{2}}{\rm S})\to {\rm YbR}{{{\rm b}}^{+}}({{X}^{1}}{{\Sigma }^{+}})+h\nu $. Comparing the semi-classical Langevin approximation with the quantum approach, we find it provides a very good estimate of the background at higher energies. The results demonstrate that radiative decay mechanisms are important over the energy and temperature region considered. In fact, the Langevin process of ion–atom collisions dominates cold ion–atom collisions. For spin-dependent processes [1] the anisotropic magnetic dipole–dipole interaction and the second-order spin–orbit coupling can play important roles, inducing coupling between the spin and the orbital motion. They measured the spin-relaxing collision rate to be approximately five orders of magnitude higher than the charge-exchange collision rate [1]. Regarding the measured radiative charge transfer collision rate, we find that our calculation is in very good agreement with experiment and with previous calculations. Nonetheless, we find no broad resonances features that might underly a strong isotope effect. In conclusion, we find, in agreement with previous theory that the isotope anomaly observed in experiment remains an open question.

Calculations of the polycentric linear molecule H^2+_3 with the finite element method

A fully numerical two-dimensional solution of the Schrödinger equation is presented for the linear polyatomic molecule H^2+_3 using the finite element method (FEM). The Coulomb singularities at the nuclei are rectified by using both a condensed element distribution around the singularities and special elements. The accuracy of the results for the 1\sigma and 2\sigma orbitals is of the order of 10^-7 au.

Pyrohydrolysis-IRMS determination of silicate chlorine stable isotope compositions. Application to oceanic crust and meteorite samples

This contribution describes the optimization of chlorine extraction from silicate samples by pyrohydrolysis prior to the precise determination of Cl stable-isotope compositions (637 Cl) by gas source, dual inlet Isotope Ratio Mass Spectrometry (IRMS) on CH(3)Clg. The complete method was checked on three international reference materials for Cl-content and two laboratory glass standards. Whole procedure blanks are lower than 0. 5 mu mol, corresponding to less than 10 wt.% of most of the sample chloride analysed. In the absence of international chlorine isotope rock, we report here Cl extracted compared to accepted Cl contents and reproducibilities on Cl and delta Cl-37 measurements for the standard rocks. After extraction, the Cl contents of the three international references compared within error with the accepted values (mean yield = 94 +/-10%) with reproducibilities better than 12% (10). The laboratory glass standards - andesite SO100DS92 and phonolite S9(2) - were used specifically to test the effect of chloride amount on the measurements. They gave Cl extraction yields of 100 +/-6% (1 sigma-; n = 15) and 105 +/- 8% (1 sigma-; n = 7), respectively, with delta Cl-37 values of -0.51 0.14%o and -0.39 0.17%o (1g). In summary, for silicate samples with Cl contents between 39 and 9042 ppm, the Pyrohydrolysis/HPLC method leads to overall CI extraction yields of 100 8%, reproducibilities on Cl contents of 7% and on delta Cl-37 measurements of 0.12%o (all 1 sigma). The method was further applied to ten silicate rocks of various mineralogy and chemistry (meteorite, fresh MORB glasses, altered basalts and setpentinized peridotites) chosen for their large range of Cl contents (70-2156 ppm) and their geological significance. delta Cl-37 values range between -2.33 and -0.50%o. These strictly negative values contrast with the large range and mainly positive values previously reported for comparable silicate samples and shown here to be affected by analytical problems. Thus we propose a preliminary, revised terrestrial CI cycle, mainly dominated by negative and zero delta Cl-37 values. (C) 2007 Elsevier B.V. All rights reserved.

The effect of aqueous diffusion on the fractionation of chlorine and bromine stable isotopes

Diffusive isotopic fractionation factors are important in order to understand natural processes and have practical application in radioactive waste storage and carbon dioxide sequestration. We determined the isotope fractionation factors and the effective diffusion coefficients of chloride and bromide ions during aqueous diffusion in polyacrylamide gel. Diffusion was determined as functions of temperature, time and concentration. The effect of temperature is relatively large on the diffusion coefficient (D) but only small on isotope fractionation. For chlorine, the ratio, D-35cl/D-37cl varied from 1.00128 +/- 0.00017 (1 sigma) at 2 degrees C to 1.00192 +/- 0.00015 at 80 degrees C. For bromine, D-79Br/D-81Br varied from 1.00098 +/- 0.00009 at 2 degrees C to 1.0064 +/- 0.00013 at 21 degrees C and 1.00078 +/- 0.00018 (1 sigma) at 80 degrees C. There were no significant effects on the isotope fractionation due to concentration. The lack of sensitivity of the diffusive isotope fractionation to anything at the most common temperatures (0 to 30 C) makes it particularly valuable for application to understanding processes in geological environments and an important natural tracer in order to understand fluid transport processes. (C) 2009 Elsevier Ltd. All rights reserved.

Comparison of polar ozone loss rates simulated by one-dimensional and three-dimensional models with Match observations in recent Antarctic and Arctic winters

Simulations of ozone loss rates using a three-dimensional chemical transport model and a box model during recent Antarctic and Arctic winters are compared with experimental loss rates. The study focused on the Antarctic winter 2003, during which the first Antarctic Match campaign was organized, and on Arctic winters 1999/2000, 2002/2003. The maximum ozone loss rates retrieved by the Match technique for the winters and levels studied reached 6 ppbv/sunlit hour and both types of simulations could generally reproduce the observations at 2-sigma error bar level. In some cases, for example, for the Arctic winter 2002/2003 at 475 K level, an excellent agreement within 1-sigma standard deviation level was obtained. An overestimation was also found with the box model simulation at some isentropic levels for the Antarctic winter and the Arctic winter 1999/2000, indicating an overestimation of chlorine activation in the model. Loss rates in the Antarctic show signs of saturation in September, which have to be considered in the comparison. Sensitivity tests were performed with the box model in order to assess the impact of kinetic parameters of the ClO-Cl2O2 catalytic cycle and total bromine content on the ozone loss rate. These tests resulted in a maximum change in ozone loss rates of 1.2 ppbv/sunlit hour, generally in high solar zenith angle conditions. In some cases, a better agreement was achieved with fastest photolysis of Cl2O2 and additional source of total inorganic bromine but at the expense of overestimation of smaller ozone loss rates derived later in the winter.

Transition redshift: new kinematic constraints from supernovae

The transition redshift (deceleration/acceleration) is discussed by expanding the deceleration parameter to first order around its present value. A detailed study is carried out by considering two different parametrizations, q = q(0) + q(1)z and q = q(0) + q(1)z(1 + z)(-1), and the associated free parameters (q(0), q(1)) are constrained by three different supernovae (SNe) samples. A previous analysis by Riess et al. using the first expansion is slightly improved and confirmed in light of their recent data (Gold07 sample). However, by fitting the model with the Supernova Legacy Survey (SNLS) type Ia sample, we find that the best fit to the redshift transition is z(t) = 0.61, instead of z(t) = 0.46 as derived by the High-z Supernovae Search (HZSNS) team. This result based in the SNLS sample is also in good agreement with the sample of Davis et al., z(t) = 0.60(-0.11)(+0.28) (1 sigma). Such results are in line with some independent analyses and accommodate more easily the concordance flat model (Lambda CDM). For both parametrizations, the three SNe Ia samples considered favour recent acceleration and past deceleration with a high degree of statistical confidence level. All the kinematic results presented here depend neither on the validity of general relativity nor on the matter-energy contents of the Universe.

Bayesian analysis and constraints on kinematic models from union SNIa

The kinematic expansion history of the universe is investigated by using the 307 supernovae type Ia from the Union Compilation set. Three simple model parameterizations for the deceleration parameter ( constant, linear and abrupt transition) and two different models that are explicitly parametrized by the cosmic jerk parameter ( constant and variable) are considered. Likelihood and Bayesian analyses are employed to find best fit parameters and compare models among themselves and with the flat Lambda CDM model. Analytical expressions and estimates for the deceleration and cosmic jerk parameters today (q(0) and j(0)) and for the transition redshift (z(t)) between a past phase of cosmic deceleration to a current phase of acceleration are given. All models characterize an accelerated expansion for the universe today and largely indicate that it was decelerating in the past, having a transition redshift around 0.5. The cosmic jerk is not strongly constrained by the present supernovae data. For the most realistic kinematic models the 1 sigma confidence limits imply the following ranges of values: q(0) is an element of [-0.96, -0.46], j(0) is an element of [-3.2,-0.3] and z(t) is an element of [0.36, 0.84], which are compatible with the Lambda CDM predictions, q(0) = -0.57 +/- 0.04, j(0) = -1 and z(t) = 0.71 +/- 0.08. We find that even very simple kinematic models are equally good to describe the data compared to the concordance Lambda CDM model, and that the current observations are not powerful enough to discriminate among all of them.

SU(3) mass-splittings of heavy-baryons in QCD

We extract directly (for the first time) the charmed (C = 1) and bottom (B = -1) heavy-baryons (spin 1/2 and 3/2) mass-splittings due to SU(3) breaking using double ratios of QCD spectral sum rules (QSSR) in full QCD, which are less sensitive to the exact value and definition of the heavy quark mass, to the perturbative radiative corrections and to the QCD continuum contributions than the simple ratios commonly used for determining the heavy baryon masses. Noticing that most of the mass-splittings are mainly controlled by the ratio kappa <(S) over bars >/<(d) over bard > of the condensate, we extract this ratio, by allowing 1 sigma deviation from the observed masses of the Xi(c.b) and of the Omega(c). We obtain: kappa = 0.74(3), which improves the existing estimates: kappa = 0.70(10) from light hadrons. Using this value, we deduce M(Omega b) = 6078.5(27.4) MeV which agrees with the recent CDF data but disagrees by 2.4 sigma with the one from D0. Predictions of the Xi(Q)` and of the spectra of spin 3/2 baryons containing one or two strange quark are given in Table 2. Predictions of the hyperfine splittings Omega(Q)* - Omega(Q) and Xi(Q)* - Xi(Q) are also given in Table 3. Starting for a general choice of the interpolating currents for the spin 1/2 baryons, our analysis favours the optimal value of the mixing angle b similar or equal to (-1/5-0) found from light and non-strange heavy baryons. (C) 2010 Elsevier B.V. All rights reserved.

Electronic structure and chemical bonding in W(2) molecule

The electronic structure of the lowest-lying electronic states of W(2) were investigated at the CASPT2 level. The ground state is a X(1)Sigma(+)(g) state, followed by the a(3)Delta(u), b(3)Sigma(+)(u) and A(1)Delta(u) electronic states. Seven low-lying Omega-states were computed: (1)0(g)(+), (2)3(u), (3)2(u), (4)1(u), (5)0(u)(-), (6)1(u), and (7)2(u), with the ground state corresponding to the (1)0(g)(+)(X(1)Sigma(+)(g)) state. Comparison with the other VIB transition metal group dimers indicates a common pattern of electronic structure and spectroscopic properties. (C) 2010 Elsevier B.V. All rights reserved.

Structural and spectroscopic properties of the diazocarbene radical (CNN) and its ions CNN(+) and CNN(-): a high-level theoretical investigation

The diazocarbene radical, CNN, and the ions CNN(+) and CNN(-) were investigated at a high level of theory. Very accurate structural parameters for the states X(3)Sigma(-) and A(3)Pi of CNN, and X(2)Pi of both CNN(+) and CNN(-) were obtained with the UCCSD(T) method using correlated-consistent basis functions with extrapolations to the complete basis set limit, with valence only and also with all electrons correlated. Harmonic and anharmonic frequencies were obtained for all species and the Renner parameter and average frequencies evaluated for the Pi states. At the UCCSD(T)/CBS(T-5) level of theory, Delta(f)H(0 K) = 138.89 kcal/mol and Delta(f)H(298 K) = 139.65 kcal/mol were obtained for diazocarbene; for the ionization potential and the electron affinity of CNN, 10.969 eV (252.95 kcal/mol), and 1.743 eV (40.19 kcal/mol), respectively, are predicted. Geometry optimization was also carried out with the CASSCF/MRCI/CBS(T-5) approach for the states X(3)Sigma(-) A(3)Pi, and a(1)Delta of CNN, and with the CASSCF/MRSDCI/aug-cc-pVTZ approach for the states b(1)Sigma(+), c(1)Pi, d(1)Sigma(-), and B(3)Sigma(-), and excitation energies (T(e)) evaluated. Vertical energies were calculated for 15 electronic states, thus improving on the accuracy of the five transitions already described, and allowing for a reliable overview of a manifold of other states, which is expected to guide future spectroscopic experiments. This study corroborates the experimental assignment for the vertical transition X (3)Sigma(-) <- E (3)Pi.