Search results for "diatom"
showing 10 items of 156 documents
Quantum-chemical calculation of Born–Oppenheimer breakdown parameters to rotational constants
2010
The paper describes how Born–Oppenheimer breakdown parameters for the rotational constants of diatomic molecules can be determined via quantum-chemical computations. The deviations from the Born–Oppenheimer equilibrium values are accounted for by considering the adiabatic correction to the equilibrium bond distances, the electronic contribution to the rotational constant via the rotational g tensor, and the so-called Dunham correction, which can be computed directly from a polynomial expansion of the potential curve around the equilibrium distance. Calculations for HCl, SiS, and HF demonstrate the accuracy that can be achieved in the theoretical treatment of the considered Born–Oppenheimer …
Levels of self-consistency in the GW approximation
2009
We perform $GW$ calculations on atoms and diatomic molecules at different levels of self-consistency and investigate the effects of self-consistency on total energies, ionization potentials and on particle number conservation. We further propose a partially self-consistent $GW$ scheme in which we keep the correlation part of the self-energy fixed within the self-consistency cycle. This approximation is compared to the fully self-consistent $GW$ results and to the $G W_0$ and the $G_0W_0$ approximations. Total energies, ionization potentials and two-electron removal energies obtained with our partially self-consistent $GW$ approximation are in excellent agreement with fully self-consistent $…
Ecotoxicity assessment of natural attenuation effects at a historical dumping site in the western Baltic Sea.
2005
During the late 1950s and early 1960s of the past century, industrial waste material highly enriched in various contaminants (heavy metals, PAHs) was dumped in the inner Mecklenburg Bay, western Baltic Sea. Large-scale shifts in the spatial distribution of heavy metals in surface sediments were mapped by geochemical monitoring in the mid-1980s and 12 years later in 1997. A further study in 2001 was designed to investigate the small-scale spatial distribution of contaminants inside, on top of, and around the historical dumping ground and to examine possible effects to benthic organisms (Arctica islandica, microbiological toxicity tests). The site is located within an area characterized by a …
Ring test for whole-sediment toxicity assay with -a- benthic marine diatom
2009
7 páginas, 3 figuras, 3 tablas.
Role of hydrological and hydromorphological factors in ecological quality of medium-sized lowland streams
2010
The development of biological communities is an important research issue regarding biological quality elements. However, it is still uncertain how different organism groups and their metrics are affected by different environmental factors. A study of high-quality sites of medium-sized lowland streams typical for Latvia (ecoregion Baltic province) was carried out with an emphasis on hydrological and hydromorphological characteristics. The investigations were carried out within the STAR project using the project designated standard methods. We found that the level of saprobity according to benthic macroinvertebrates was mainly linked with substrate type and stream depth. The trophic diatom in…
Long-term land-based and internal forcing of the nutrient state of the Gulf of Riga (Baltic Sea)
2004
Abstract The long-term nutrient trends (N, P, Si) in the Gulf of Riga and their driving factors were studied based on monitoring data from 1974 to 2000. Each nutrient showed individual temporal behaviour. The nitrate-N pool peaked in 1989–1990, but after that, the increasing trend switched to a decrease. The P pool, in turn, constantly increased till the mid-1990s; afterwards, a tendency was unclear. The obvious depletion of the silicate-Si pool reversed after 1995. Algal growth limitation responded to the changes in the nutrient pool. P deficiency during the vernal phytoplankton bloom in 1979–1990 switched to further alternate P or N limitation or co-limitation. Since 1991, Si shortage set…
Long-Term Consequences of Water Pumping on the Ecosystem Functioning of Lake Sekšu, Latvia
2020
Cultural eutrophication, the process by which pollution due to human activity speeds up natural eutrophication, is a widespread and consequential issue. Here, we present the 85-year history of a small, initially Lobelia&ndash
Nonadiabatic transitions between lambda-doubling states in the capture of a diatomic molecule by an ion
2008
The low-energy capture of a dipolar diatomic molecule in an adiabatically isolated electronic state with a good quantum number Hund’s coupling case a by an ion occurs adiabatically with respect to rotational transitions of the diatom. However, the capture dynamics may be nonadiabatic with respect to transitions between the pair of the -doubling states belonging to the same value of the intrinsic angular momentum j. In this work, nonadiabatic transition probabilities are calculated which define the -doubling j-specific capture rate coefficients. It is shown that the transition from linear to quadratic Stark effect in the ion-dipole interaction, which damps the T �1/2 divergence of the captur…
Supplementary Ultraviolet-B Radiation Induces a Rapid Reversal of the Diadinoxanthin Cycle in the Strong Light-Exposed DiatomPhaeodactylum tricornutu…
2002
AbstractA treatment of the diatom Phaeodactylum tricornutum with high light (HL) in the visible range led to the conversion of diadinoxanthin (Dd) to diatoxanthin (Dt). In a following treatment with HL plus supplementary ultraviolet (UV)-B, the Dt was rapidly epoxidized to Dd. Photosynthesis of the cells was inhibited under HL + UV-B. This is accounted for by direct damage by UV-B and damage because of the UV-B-induced reversal of the Dd cycle and the associated loss of photoprotection. The reversal of the Dd cycle by UV-B was faster in the presence of dithiothreitol, an inhibitor of the Dd de-epoxidase. Our results imply that the reversal of the Dd cycle by HL + UV-B was caused by an incre…
Calculated line broadening parameters for methane perturbed by diatomic molecules
2013
International audience; We report semiclassical line broadening calculations for methane perturbed by diatomic molecules: nitrogen, N2, oxygen, O2 and hydrogen, H2, at room temperature. For this, we have developed a symmetrized version of the Robert and Bonamy theory. The interaction potential was built from electrostatic (octopole and hexadecapole for methane, quadrupole for the diatomic molecules) and atom-atom contributions. The relative (classical) trajectories of the molecules were computed in the frame of the usual parabolic model, through analytical formula. High orders of developments had to be used for the short range molecular interactions in the case of N2 and O2. For H2, a lower…