Ab initio calculations with a nonspherical Gaussian basis set: Excited states of the hydrogen molecule

A basis set of generalized nonspherical Gaussian functions (GGTOs) is presented and discussed. As a first example we report on Born-Oppenheimer energies of the hydrogen molecule. Although accurate results have been obtained, we conclude that H_2 is too 'simple' to allow for a substantial gain by using nonspherical functions. We rather expect that these functions may be particularly useful in calculations on large systems. A single basis set of GGTOs was used to simultaneously calculate the potential energy curves of several states within each subspace of {1,3}\Sigma_{g,u} symmetry. We hereby considerd the entire region of internuclear distances 0.8 < R < 1000 a.u. In particular the results for the fourth up to sixth electronic states show a high accuracy compared to calculations which invoke explicitely correlated functions, e.g. the relative accuracy is at least of the order of magnitude of 10^{-5}a.u. Energies for the 4 ^1\Sigma_u^+ and 4-6 ^3\Sigma_u^+ were improved and accurate data for the 6 ^3\Sigma_g^+, 5 ^1\Sigma_u^+, and 6 ^1\Sigma_u^+ state are, to the best of the authors knowledge, presented for the first time. Energy data for the seventh up to the nineth electronic state within each subspace were obtained with an estimated error of the order of magnitude of 10^{-4}a.u. The 7 ^1\Sigma_g^+ and the 6 ^1\Sigma_u^+ state were found to exhibit a very broad deep outer well at large internuclear distances.Comment: 4 figures, subm.to J.Chem.Phy

Electromagnetic transitions of the helium atom in superstrong magnetic fields

We investigate the electromagnetic transition probabilities for the helium atom embedded in a superstrong magnetic field taking into account the finite nuclear mass. We address the regime \gamma=100-10000 a.u. studying several excited states for each symmetry, i.e. for the magnetic quantum numbers 0,-1,-2,-3, positive and negative z parity and singlet and triplet symmetry. The oscillator strengths as a function of the magnetic field, and in particular the influence of the finite nuclear mass on the oscillator strengths are shown and analyzed.Comment: 10 pages, 8 figure

Helium in superstrong magnetic fields

We investigate the helium atom embedded in a superstrong magnetic field gamma=100-10000 au. All effects due to the finite nuclear mass for vanishing pseudomomentum are taken into account. The influence and the magnitude of the different finite mass effects are analyzed and discussed. Within our full configuration interaction approach calculations are performed for the magnetic quantum numbers M=0,-1,-2,-3, singlet and triplet states, as well as positive and negative z parities. Up to six excited states for each symmetry are studied. With increasing field strength the number of bound states decreases rapidly and we remain with a comparatively small number of bound states for gamma=10^4 au within the symmetries investigated here.Comment: 16 pages, including 14 eps 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

Exchange and correlation energies of ground states of atoms and molecules in strong magnetic fields

Using a Hartree-Fock mesh method and a configuration interaction approach based on a generalized Gaussian basis set we investigate the behaviour of the exchange and correlation energies of small atoms and molecules, namely th e helium and lithium atom as well as the hydrogen molecule, in the presence of a magnetic field covering the regime B=0-100a.u. In general the importance of the exchange energy to the binding properties of at oms or molecules increases strongly with increasing field strength. This is due to the spin-flip transitions and in particular due to the contributions of the tightly bound hydrogenic state s which are involved in the corresponding ground states of different symmetries. In contrast to the exchange energy the correlation energy becomes less relevant with increasing field strength. This holds for the individual configurations constituting the ground state and for the crossovers of the global ground state.Comment: 4 Figures acc.f.publ.in Phys.Rev.

Quasi-molecular lines in Lyman wings of cool DA white dwarfs; Application to FUSE observations of G231-40

We present new theoretical calculations of the total line profiles of Lyman alpha and Lyman beta which include perturbations by both neutral hydrogen AND protons and all possible quasi-molecular states of H_2 and H_2^+. They are used to improve theoretical modeling of synthetic spectra for cool DA white dwarfs. We compare them with FUSE observation of G231-40. The appearance of the line wings between Lyman alpha and Lyman beta is shown to be sensitive to the relative abundance of hydrogen ions and neutral atoms, and thereby to provide a temperature diagnostic for stellar atmospheres and laboratory plasmas.Comment: 6 pages, 4 figures, accepted for publication in Astronomy and Astrophysic

Confirmation that “Brachyspira hampsonii” clade I (Canadian strain 30599) causes mucohemorrhagic diarrhea and colitis in experimentally infected pigs

BACKGROUND: “Brachyspira hampsonii”, discovered in North America in 2010 associated with dysentery-like illness, is an economically relevant swine pathogen resulting in decreased feed efficiency and increased morbidity, mortality and medication usage. “B. hampsonii” clade II strain 30446 has been shown to be causally associated with mucohemorrhagic diarrhea and colitis. Our objectives were to determine if “Brachyspira hampsonii” clade I strain 30599 is pathogenic to pigs, and to evaluate the relative diagnostic performance of three ante mortem sampling methodologies (direct PCR on feces, PCR on rectal GenoTube Livestock swabs, Brachyspira culture from rectal swabs). Five-week old pigs were intragastrically inoculated thrice with 10(8) genomic equivalents "B. hampsonii" (n = 12), or served as sham controls (n = 6). Feces were sampled and consistency assessed daily. Necropsies were performed 24 h after peak clinical signs. RESULTS: One pig died due to unrelated illness. Nine of 11 inoculated pigs, but no controls, developed mucoid or mucohemorrhagic diarrhea (MHD). Characteristic lesions of swine dysentery were observed in large intestine. “B. hampsonii” strain 30599 DNA was detected by qPCR in feces of all inoculated pigs for up to 6 days prior to the onset of MHD. The organism was isolated from the feces and colons of pigs demonstrating MHD, but not from controls. B. intermedia was isolated from inoculated pigs without MHD, and from 5 of 6 controls. CONCLUSIONS: We conclude that “Brachyspira hampsonii” clade I strain 30599 is pathogenic and causes mucohemorrhagic diarrhea and colitis in susceptible pigs. Moreover, the three sampling methodologies performed similarly. GenoTube Livestock, a forensic swab designed to preserve DNA during shipping is a useful tool especially in settings where timely transport of diagnostic samples is challenging

Guided random walk calculation of energies and <\sq {r^2} > values of the 1Σg^1\Sigma_g state of H_2 in a magnetic field

Energies and spatial observables for the $^1\Sigma_g$ state of the hydrogen molecule in magnetic fields parallel to the proton-proton axis are calculated with a guided random walk Feynman-Kac algorithm. We demonstrate that the accuracy of the results and the simplicity of the method may prove it a viable alternative to large basis set expansions for small molecules in applied fields.Comment: 10 pages, no figure

Cytokinesis in bloodstream stage Trypanosoma brucei requires a family of katanins and spastin

Microtubule severing enzymes regulate microtubule dynamics in a wide range of organisms and are implicated in important cell cycle processes such as mitotic spindle assembly and disassembly, chromosome movement and cytokinesis. Here we explore the function of several microtubule severing enzyme homologues, the katanins (KAT80, KAT60a, KAT60b and KAT60c), spastin (SPA) and fidgetin (FID) in the bloodstream stage of the African trypanosome parasite, Trypanosoma brucei. The trypanosome cytoskeleton is microtubule based and remains assembled throughout the cell cycle, necessitating its remodelling during cytokinesis. Using RNA interference to deplete individual proteins, we show that the trypanosome katanin and spastin homologues are non-redundant and essential for bloodstream form proliferation. Further, cell cycle analysis revealed that these proteins play essential but discrete roles in cytokinesis. The KAT60 proteins each appear to be important during the early stages of cytokinesis, while downregulation of KAT80 specifically inhibited furrow ingression and SPA depletion prevented completion of abscission. In contrast, RNA interference of FID did not result in any discernible effects. We propose that the stable microtubule cytoskeleton of T. brucei necessitates the coordinated action of a family of katanins and spastin to bring about the cytoskeletal remodelling necessary to complete cell divisio