Search results for "formula"
showing 10 items of 755 documents
A theoretical study of the electronic spectrum of thiophene
1993
Abstract The electronic spectrum of thiophene has been studied using multiconfiguration second-order perturbation theory and extended ANO basis sets. The calculations comprise four singlet valence excited states and the 3s3p3rd Rydberg series. The lowest triplet states were included and some n-π* and n-σ* states. The results have been used to assign the experimental spectrum below 8.0 eV, with a maximum deviation of about 0.1 eV for vertical transition energies. The calculations place the 2 1A1 valence state at 5.33 eV, below the 1 1B2 valence state at 5.72 eV, and the most intense valence transitions at 6.69 eV (3 1A1) and 7.32 eV (4 1B2) with oscillator strengths 0.19 and 0.39, respective…
Electronic Transitions in Tetrathiafulvalene and Its Radical Cation: A Theoretical Contribution
2001
The low-lying electronic states of tetrathiafulvalene (TTF) and its radical cation (TTF+) have been studied using the multistate extension of a multiconfigurational second-order perturbation method (MS−CASPT2). The minimum-energy equilibrium geometries optimized at the CASSCF level have a boatlike conformation for the neutral molecule, with no significant barrier toward planarity. A more aromatic planar structure is, however, found for the ionic system. For TTF, the calculations of the vertical excitation energies comprise valence singlet and triplet states as well as the lowest members of the Rydberg series converging to the first ionization limit. Valence doublet states have been consider…
Rydberg, valence and mixed states in the vertical spectrum of HF
2009
Abstract Size-consistent self-consistent multireference singles and doubles configuration interaction (SC)2–MR–SDCI, and linear response coupled cluster of singles and doubles including triples LR–CCSDR(3) methods, with a basis set of ANO’s augmented with a single series of molecular Rydberg functions, have been applied to the calculation of vertical excitation energies of HF in the 10–16 eV region. Special care has been put in the description of the valence, Rydberg and mixed states. Some advantage has been taken from the different physical contents of the methods to discuss some assignments. The (4,5) f Rydberg states of HF are predicted at 15.2 and 15.5 eV.
Theoretical characterization of the lowest-energy absorption band of pyrrole
2002
The lowest-energy band of the electronic spectrum of pyrrole has been studied with vibrational resolution by using multiconfigurational second-order perturbation theory (CASPT2) and its multistate extension (MS–CASPT2) in conjunction with large atomic natural orbital-type basis sets including Rydberg functions. The obtained results provide a consistent picture of the recorded spectrum in the energy region 5.5–6.5 eV and confirm that the bulk of the intensity of the band arises from a ππ∗ intravalence transition, in contradiction to recent theoretical claims. Computed band origins for the 3s,3p Rydberg electronic transitions are in agreement with the available experimental data, although new…
Pagānisma un kristīgās ticības reliģiozā sinkrētisma verbālā izpausme Lukānijas dialektā
2016
Darba mērķis ir identificēt elementus, kuri liecina par kristīgās ticības un pagānisma reliģisko sinkrētismu Lukānijas dialekta rituālajās formulās. Darba uzdevumi ir izpētīt pagānismu un tā vēsturi Itālijā, kristietību Itālijā un tās galvenos elementus, reliģisko sinkrētismu, Lukānijas dialektu un tās vēsurtiski reliģisko fonu, analizēt rituālās formulas Lukānijas dialektā un identificēt elementus, kas liecina par pagānisma un kristīgās ticības reliģisko sinkrētismu. Tiek secināts, ka pagānisma un kristīgās ticības reliģiskais sinkrētisms, kas skaidrojams ar noteiktu Lukānijas ģeogrāfisko izolāciju, Lukānijas dialekta rituālajās formulās visbiežāk atklājas caur kristīgās doktrīnas svēto fi…
Use of the Weibull model to describe inactivation of dry harvested conidia of different Penicillium species by ethanol vapours
2010
Aims: This study aimed at modelling the effect of ethanol vapours, in the range 0·7–7·5 kPa, on the inactivation of dry-harvested conidia of Penicillium chrysogenum, Penicillium digitatum and Penicillium italicum. Methods and Results: Survival curves were modelled by a Weibull model: log (N/N0) = −1/2·303 (t/α)β. The shape parameter β was different from one in all cases, indicating that the classical first-order kinetics approach is the exception rather than the rule. Survival curves exhibited upward concavity (β < 1) with the notable exception of P. chrysogenum at ethanol vapour pressures 0·7 and 1·5 kPa. The scale parameter α (h) varied greatly depending on the ethanol vapour pressure a…
The Asian Taenia and the possibility of cysticercosis
2000
In certain Asian countries, a third form of human Taenia, also known as the Asian Taenia, has been discovered. This Asian Taenia seems to be an intermediate between Taenia solium and T. saginata since in morphological terms it is similar to T. saginata, yet biologically, as it uses the same intermediate host (pigs), it is more akin to T. solium. Taenia solium causes human cysticercosis, while T. saginata does not. It is not known whether the Asian taeniid is able to develop to the larval stage in humans or not. The arguments proposed by those authors who consider it unlikely that the Asian Taenia causes human cysticercosis are: (a) its molecular similarities with T. saginata; (b) the absenc…
Comment on "Epidemiological Survey on Porcine Cysticercosis in Nay Pyi Taw Area, Myanmar".
2015
We have read with interest the paper by Khaing et al. [1], in which first data on Taenia solium cysticercosis in pigs from Myanmar are published. The authors found a porcine cysticercosis prevalence of 23.67% in slaughtered pigs, which, as they mention, indicates the presence of human taeniasis and also the risk of acquiring human cysticercosis and, therefore, neurocysticercosis. The high porcine cysticercosis prevalence detected by the authors means, obviously, that there has to be a high prevalence of human T. solium taeniasis among the inhabitants of Myanmar leading to a high presence of infective eggs in the environment. However, as far as we know, the presence of T. solium taeniasis, a…
Evidence for Transmission of Taenia solium Taeniasis/Cysticercosis in a Rural Area of Northern Rwanda
2021
Cysticercosis is a parasitic infection caused by the metacestode larval stage (cysticercus) of Taenia solium. In humans, cysticercosis may infect the central nervous system and cause neurocysticercosis, which is responsible for over 50,000 deaths per year worldwide and is the major cause of preventable epilepsy cases, especially in low-income countries. Cysticercosis infection is endemic in many less developed countries where poor hygiene conditions and free-range pig management favor their transmission. A cross-sectional study was conducted in 680 children from a rural primary school in Gakenke district (Northern province of Rwanda). Stool samples were collected from participants and analy…
FIA-fluorimetric determination of thiamine.
1990
A flow injection-fluorimetric determination of thiamine is reported. The procedure is based on the oxidation of the analyte with potassium hexacyanoferrate(III) immobilized on an anionic exchange resin; the fluorescence is monitored in aqueous basic solution. Concentrations of the vitamin of 0.1-4 ppm have been determined; the relative standard deviation was 1.8%. The injection rate was 28 samples/h. The influence of other substances and the determination of the drug in a pharmaceutical formulation are also reported.