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

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.

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

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

Radiation thermo-chemical models of protoplanetary disks I. Hydrostatic disk structure and inner rim

This paper introduces a new disk code, called ProDiMo, to calculate the thermo-chemical structure of protoplanetary disks and to interpret gas emission lines from UV to sub-mm. We combine frequency-dependent 2D dust continuum radiative transfer, kinetic gas-phase and UV photo-chemistry, ice formation, and detailed non-LTE heating & cooling balance with the consistent calculation of the hydrostatic disk structure. We include FeII and CO ro-vibrational line heating/cooling relevant for the high-density gas close to the star, and apply a modified escape probability treatment. The models are characterized by a high degree of consistency between the various physical, chemical and radiative processes, where the mutual feedbacks are solved iteratively. In application to a T Tauri disk extending from 0.5AU to 500AU, the models are featured by a puffed-up inner rim and show that the dense, shielded and cold midplane (z/r<0.1, Tg~Td) is surrounded by a layer of hot (5000K) and thin (10^7 to 10^8 cm^-3) atomic gas which extends radially to about 10AU, and vertically up to z/r~0.5. This layer is predominantly heated by the stellar UV (e.g. PAH-heating) and cools via FeII semi-forbidden and OI 630nm optical line emission. The dust grains in this "halo" scatter the star light back onto the disk which impacts the photo-chemistry. The more distant regions are characterized by a cooler flaring structure. Beyond 100AU, Tgas decouples from Tdust even in the midplane and reaches values of about Tg~2Td. Our models show that the gas energy balance is the key to understand the vertical disk structure. Models calculated with the assumption Tg=Td show a much flatter disk structure.Comment: 24 pages, 14 figures, 120 equations, accepted by A&A, download a high-resolution version from http://www.roe.ac.uk/~ptw/prodimo1_article.pd

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

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

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

Molecular excitation in the Interstellar Medium: recent advances in collisional, radiative and chemical processes

We review the different excitation processes in the interstellar mediumComment: Accepted in Chem. Re

Random-phase approximation and its applications in computational chemistry and materials science

The random-phase approximation (RPA) as an approach for computing the electronic correlation energy is reviewed. After a brief account of its basic concept and historical development, the paper is devoted to the theoretical formulations of RPA, and its applications to realistic systems. With several illustrating applications, we discuss the implications of RPA for computational chemistry and materials science. The computational cost of RPA is also addressed which is critical for its widespread use in future applications. In addition, current correction schemes going beyond RPA and directions of further development will be discussed.Comment: 25 pages, 11 figures, published online in J. Mater. Sci. (2012