145 research outputs found
Chemical pathways in ultracold reactions of SrF molecules
We present a theoretical investigation of the chemical reaction SrF + SrF
products, focusing on reactions at ultralow temperatures. We find
that bond swapping, SrF + SrF Sr + F, is energetically
forbidden at these temperatures. Rather, the only energetically allowed
reaction is SrF + SrF SrF + Sr, and even then only singlet
states of the SrF trimer can form. A calculation along a reduced reaction
path demonstrates that this abstraction reaction is barrierless, and proceeds
by one SrF molecule "handing off" a fluorine atom to the other molecule.Comment: Two column format, 7 pages, 3 figures. Submitted to PR
Isobutyl acetate: electronic state spectroscopy by high-resolution vacuum ultraviolet photoabsorption, He(I) photoelectron spectroscopy and ab initio calculations
The high-resolution vacuum ultraviolet photoabsorption spectrum of isobutyl acetate, C6H12O2, is presented here and was measured over the energy range 4.3â10.8 eV (290â115 nm). Valence and Rydberg transitions with their associated vibronic series have been observed in the photoabsorption spectrum and are assigned in accordance with new ab initio calculations of the vertical excitation energies and oscillator strengths. The measured photoabsorption cross sections have been used to calculate the photolysis lifetime of this ester in the Earthâs upper atmosphere (20â50 km). Calculations have also been carried out to determine the ionization energies and fine structure of the lowest ionic state of isobutyl acetate and are compared with a photoelectron spectrum (from 9.5 to 16.7 eV), recorded for the first time. Vibrational structure is observed in the first photoelectron band of this molecule
Correlation effects in ionic crystals: I. The cohesive energy of MgO
High-level quantum-chemical calculations, using the coupled-cluster approach
and extended one-particle basis sets, have been performed for (Mg2+)n (O2-)m
clusters embedded in a Madelung potential. The results of these calculations
are used for setting up an incremental expansion for the correlation energy of
bulk MgO. This way, 96% of the experimental cohesive energy of the MgO crystal
is recovered. It is shown that only 60% of the correlation contribution to the
cohesive energy is of intra-ionic origin, the remaining part being caused by
van der Waals-like inter-ionic excitations.Comment: LaTeX, 20 pages, no figure
Effect of a single nutritional intervention previous to a critical period of fat gain in university students with overweight and obesity: A randomized controlled trial
IndexaciĂłn: ScopusBackground: the present study aimed to investigate the effects of a single nutritional preventive session previous to a critical period linked to fat gain in university students with overweightness and obesity, emulating a nutritional session of a public health system. Methods: In this single-blind randomized controlled trial, 23 students met all the criteria to be included (20.91 ± 2.52-year-old; 52.2% women) who were divided into two groups: intervention group (IG) and control group (CG). Fat mass (FM) by dual-energy X-ray absorptiometry (DXA), physical activity by accelerometry, feeding evaluation through three questionnaires, and a set of healthy lifestyle recommendations were evaluated before and after the national holidays (NH). Results: Our findings showed that FM increased significantly in the CG, but not in the IG (CG = 428.1g; IG = 321.9g; â = 106.2g; p = 0.654 [95% CI = â379.57, 591.92]). However, no differences were found during the NH between them (Hedgesâ g effect size = 0.19; p = 0.654). In addition, no statistical differences were observed between groups in feeding evaluations, the set of recommendations performed, and physical activity. Conclusion: a single preventive session before a critical period, using a similar counselling approach as used in the public health system, might not be enough to promote changes in eating and physical activity patterns and preventing fat gain in overweight/obese university students. Long-term interventions are a must. © 2020 by the authors. Licensee MDPI, Basel, Switzerland.https://www.mdpi.com/1660-4601/17/14/514
Current assessment of the Red Rectangle band problem
In this paper we discuss our insights into several key problems in the
identification of the Red Rectangle Bands (RRBs). We have combined three
independent sets of observations in order to try to define the constraints
guiding the bands. We provide a summary of the general behavior of the bands
and review the evidence for a molecular origin of the bands. The extent,
composition, and possible absorption effects of the bands are discussed.
Comparison spectra of the strongest band obtained at three different spectral
resolutions suggests that an intrinsic line width of individual rotational
lines can be deduced. Spectroscopic models of several relatively simple
molecules were examined in order to investigate where the current data are
weak. Suggestions are made for future studies to enhance our understanding of
these enigmatic bands
Comparison of the antioxidant potential of antiparkinsonian drugs in different in vitro models
Parkinson's disease (PD) is characterized by progressive degeneration of dopaminergic neurons in the substantia nigra pars compacta. Furthermore, oxidative stress plays a role in PD, causing or contributing to the neurodegenerative process. Currently PD has only symptomatic treatment and still nothing can be done to stop the degenerative process of the disease. This study aimed to comparatively evaluate the antioxidant capacity of pramipexole, selegeline and amantadine in different in vitrostudies and to offer possible explanations on the molecular antioxidant mechanisms of these drugs. In vitro, the antioxidant capacity of the drugs was assessed by the ability of antiparkinsonian drugs to decrease or scavenge ROS in the neutrophil respiratory burst, ability of antiparkinsonian drugs to donate hydrogen and stabilize the free radical 2,2-diphenyl-1-picryl-hydrazyl (DPPHâą), to scavenge 2,2'-azino-di-(3-ethylbenzthiazoline-6-sulphonic acid (ABTS+) and evaluation of the ferric reducing antioxidant power (FRAP). This study demonstrated that both pramipexole and selegiline, but not amantadine, have antioxidant effects in vitro by scavenging superoxide anion on the respiratory burst, donating electron in the ABTS+ assay and presenting ferric reduction antioxidant power. This chemical structure-related antioxidant capacity suggests a possible neuroprotective mechanism of these drugs beyond their already recognized mechanism of action
Towards a new image processing system at Wendelstein 7-X: From spatial calibration to characterization of thermal events
Wendelstein 7-X (W7-X) is the most advanced fusion experiment in the stellarator line and is aimed at proving that the stellarator concept is suitable for a fusion reactor. One of the most important issues for fusion reactors is the monitoring of plasma facing components when exposed to very high heat loads, through the use of visible and infrared (IR) cameras. In this paper, a new image processing system for the analysis of the strike lines on the inboard limiters from the first W7-X experimental campaign is presented. This system builds a model of the IR cameras through the use of spatial calibration techniques, helping to characterize the strike lines by using the information given by real spatial coordinates of each pixel. The characterization of the strike lines is made in terms of position, size, and shape, after projecting the camera image in a 2D grid which tries to preserve the curvilinear surface distances between points. The description of the strike-line shape is made by means of the Fourier Descriptors
Forward modeling of collective Thomson scattering for Wendelstein 7-X plasmas: Electrostatic approximation
In this paper, we present a method for numerical computation of collective Thomson scattering (CTS). We developed a forward model, eCTS, in the electrostatic approximation and benchmarked it against a full electromagnetic model. Differences between the electrostatic and the electromagnetic models are discussed. The sensitivity of the results to the ion temperature and the plasma composition is demonstrated. We integrated the model into the Bayesian data analysis framework Minerva and used it for the analysis of noisy synthetic data sets produced by a full electromagnetic model. It is shown that eCTS can be used for the inference of the bulk ion temperature. The model has been used to infer the bulk ion temperature from the first CTS measurements on Wendelstein 7-X
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