Same taxonomic name, different species: a threat to stromatoporoid biodiversity research

Taxonomic inconsistencies between two published collections on Devonian stromatoporoids were examined. The studied collections contain stromatoporoids sampled from the Middle and Upper Devonian from the Ardennes (collection by Lecompte) and the Holy Cross Mountains (collection by Kazmierczak). The study was limited to stromatoporoid species that were assigned to the order Stromatoporellida. At least eight species which were described from the Devonian of both the Ardennes and the Holy Cross Mountains should be revised: F. ruedemanni, H. crassum, H. porosum, H. perseptatum, S. lensiforme, S. socialis, T. laceratum, T. pingue . Specimens that were assigned to C. damnoniensis, C. spissa, H. episcopale, H. schlueteri, P. cellulosum and S. huronense do not need to be revised. The inconsistencies may severely influence the outcome of palaeogeographic and biodiversity studies, since the error in not distributed randomly among stratigraphic intervals and it affects classification at the genus-level

Hydrogen molecule in a magnetic field: The lowest states of the Pi manifold and the global ground state of the parallel configuration

The electronic structure of the hydrogen molecule in a magnetic field is investigated for parallel internuclear and magnetic field axes. The lowest states of the $\Pi$ manifold are studied for spin singlet and triplet$(M_s = -1)$ as well as gerade and ungerade parity for a broad range of field strengths $0 \leq B \leq 100 a.u.$ For both states with gerade parity we observe a monotonous decrease in the dissociation energy with increasing field strength up to $B = 0.1 a.u.$ and metastable states with respect to the dissociation into two H atoms occur for a certain range of field strengths. For both states with ungerade parity we observe a strong increase in the dissociation energy with increasing field strength above some critical field strength $B_c$. As a major result we determine the transition field strengths for the crossings among the lowest $^1\Sigma_g$, $^3\Sigma_u$ and $^3\Pi_u$ states. The global ground state for $B \lesssim 0.18 a.u.$ is the strongly bound $^1\Sigma_g$ state. The crossings of the $^1\Sigma_g$ with the $^3\Sigma_u$ and $^3\Pi_u$ state occur at $B \approx 0.18$ and $B \approx0.39 a.u.$, respectively. The transition between the $^3\Sigma_u$ and $^3\Pi_u$ state occurs at $B \approx 12.3 a.u.$ Therefore, the global ground state of the hydrogen molecule for the parallel configuration is the unbound $^3\Sigma_u$ state for $0.18 \lesssim B \lesssim 12.3 a.u.$ The ground state for $B \gtrsim 12.3 a.u.$ is the strongly bound $^3\Pi_u$ state. This result is of great relevance to the chemistry in the atmospheres of magnetic white dwarfs and neutron stars.Comment: submitted to Physical Review

Calculations of exchange interaction in impurity band of two-dimensional semiconductors with out of plane impurities

We calculate the singlet-triplet splitting for a couple of two-dimensional electrons in the potential of two positively charged impurities which are located out of plane. We consider different relations between vertical distances of impurities $h_1$ and $h_2$ and their lateral distance $R$. Such a system has never been studied in atomic physics but the methods, worked out for regular two-atomic molecules and helium atom, have been found to be useful. Analytical expressions for several different limiting configurations of impurities are obtained an interpolated formula for intermediate range of parameters is proposed. The $R$-dependence of the splitting is shown to become weaker with increasing $h_1,h_2$.Comment: 14 pages, RevTeX, 5 figures. Submitted to Phys Rev.

Quasi-classical rate coefficient calculations for the rotational (de)excitation of H2O by H2

The interpretation of water line emission from existing observations and future HIFI/Herschel data requires a detailed knowledge of collisional rate coefficients. Among all relevant collisional mechanisms, the rotational (de)excitation of H2O by H2 molecules is the process of most interest in interstellar space. To determine rate coefficients for rotational de-excitation among the lowest 45 para and 45 ortho rotational levels of H2O colliding with both para and ortho-H2 in the temperature range 20-2000 K. Rate coefficients are calculated on a recent high-accuracy H2O-H2 potential energy surface using quasi-classical trajectory calculations. Trajectories are sampled by a canonical Monte-Carlo procedure. H2 molecules are assumed to be rotationally thermalized at the kinetic temperature. By comparison with quantum calculations available for low lying levels, classical rates are found to be accurate within a factor of 1-3 for the dominant transitions, that is those with rates larger than a few 10^{-12}cm^{3}s^{-1}. Large velocity gradient modelling shows that the new rates have a significant impact on emission line fluxes and that they should be adopted in any detailed population model of water in warm and hot environments.Comment: 8 pages, 2 figures, 1 table (the online material (4 tables) can be obtained upon request to [email protected]

Correlated sampling in quantum Monte Carlo: a route to forces

In order to find the equilibrium geometries of molecules and solids and to perform ab initio molecular dynamics, it is necessary to calculate the forces on the nuclei. We present a correlated sampling method to efficiently calculate numerical forces and potential energy surfaces in diffusion Monte Carlo. It employs a novel coordinate transformation, earlier used in variational Monte Carlo, to greatly reduce the statistical error. Results are presented for first-row diatomic molecules.Comment: 5 pages, 2 postscript figure

Centre-of-mass separation in quantum mechanics: Implications for the many-body treatment in quantum chemistry and solid state physics

We address the question to what extent the centre-of-mass (COM) separation can change our view of the many-body problem in quantum chemistry and solid state physics. It was shown that the many-body treatment based on the electron-vibrational Hamiltonian is fundamentally inconsistent with the Born-Handy ansatz so that such a treatment can never respect the COM problem. Born-Oppenheimer (B-O) approximation reveals some secret: it is a limit case where the degrees of freedom can be treated in a classical way. Beyond the B-O approximation they are inseparable in principle. The unique covariant description of all equations with respect to individual degrees of freedom leads to new types of interaction: besides the known vibronic (electron-phonon) one the rotonic (electron-roton) and translonic (electron-translon) interactions arise. We have proved that due to the COM problem only the hypervibrations (hyperphonons, i.e. phonons + rotons + translons) have true physical meaning in molecules and crystals; nevertheless, the use of pure vibrations (phonons) is justified only in the adiabatic systems. This fact calls for the total revision of our contemporary knowledge of all non-adiabatic effects, especially the Jahn-Teller effect and superconductivity. The vibronic coupling is responsible only for removing of electron (quasi)degeneracies but for the explanation of symmetry breaking and forming of structure the rotonic and translonic coupling is necessary.Comment: 39 pages, 11 sections, 3 appendice

A Search for Mid-Infrared Molecular Hydrogen Emission from Protoplanetary Disks

We observed the Herbig Ae/Be stars UX Ori, HD 34282, HD 100453, HD 101412, HD 104237 and HD 142666, and the T Tauri star HD 319139 and searched for H2 0-0 S(2) emission at 12.278 micron and H2 0-0 S(1) emission at 17.035 micron with VISIR, ESO-VLT's high-resolution MIR spectrograph. None of the sources present evidence for H2 emission. Stringent 3sigma upper limits to the integrated line fluxes and the mass of optically thin warm gas in the disks are derived. The disks contain less than a few tenths of Jupiter mass of optically thin H2 gas at 150 K at most, and less than a few Earth masses of optically thin H2 gas at 300 K and higher temperatures. We compare our results to a Chiang and Goldreich (1997, CG97) two-layer disk model. The upper limits to the disk's optically thin warm gas mass are smaller than the amount of warm gas in the interior layer of the disk, but they are much larger than the amount of molecular gas in the surface layer. We present a calculation of the expected thermal H2 emission from optically thick disks, assuming a CG97 disk structure, a gas-to-dust ratio of 100 and Tgas = Tdust. The expected H2 thermal emission fluxes from typical disks around Herbig Ae/Be stars (10^-16 to 10^-17 erg/s/cm2 at 140 pc) are much lower than the detection limits of our observations (5*10^-15 erg/s/cm2). H2 emission levels are very sensitive to departures from the thermal coupling between the molecular gas and dust. Additional sources of heating of gas in the disk's surface layer could have a major impact on the expected H2 disk emission. In the observed sources the molecular gas and dust in the surface layer have not significantly departed from thermal coupling (Tgas/Tdust< 2) and that the gas-to-dust ratio in the surface layer is very likely lower than 1000.Comment: 16 pages, 9 figures, accepted by A&A. v2: typo in footnote ** corrected, v3: corrections of the A&A language editor included, typo in title of Fig. 1. correcte

Two-Center Integrals for r_{ij}^{n} Polynomial Correlated Wave Functions

All integrals needed to evaluate the correlated wave functions with polynomial terms of inter-electronic distance are included. For this form of the wave function, the integrals needed can be expressed as a product of integrals involving at most four electrons

Knowledge, opinions and attitudes of Polish women towards banking and donation of human breast milk

Objectives: The aim of the study was to obtain information on the knowledge, opinions and attitudes of Polish women in terms of functioning of human milk banks, as well as the possibility to be a donor. Specific objectives included consideration of responses in the sociodemographic aspect and identification of factors influencing donation decisions.Material and methods: A cross-sectional survey was conducted, obtaining 871 responses. Women were asked to provide basic sociodemographic data, information related to pregnancy and lactation. Knowledge and opinion about breast milk banks as well as the impact of various factors on a potential donation decision were investigated.Results: Of all women participating in the study, 604 (69%) were aware of the breast milk banks existence. 69% of respondents indicated the Internet, 10% — a nurse or midwife, while only 4% — a doctor as source of knowledge about human breast milk donation. Among women who had children (n = 453), only 9 (2%) donated breast milk in the past. The indicated reasons for not donating were no milk excess (38%), insufficient knowledge about the procedure or unawareness of its existence (33% and 25%, respectively), long distance to affiliated facility (17%).Conclusions: The awareness of breast milk banks existence, possibilities and terms of donation in the studied group is not satisfactory. Widely sharing reliable information on banking and promoting the idea of donating human breast milk in society can lead to impressive results. There is a need for further development of human breast milk banks and continuous improvement of their availability in Poland