Understanding of matrix embedding: a theoretical spectroscopic study of CO interacting with Ar clusters, surfaces and matrices

Through benchmark studies, we explore the performance of PBE density functional theory, with and without Grimme's dispersion correction (DFT-D3), in predicting spectroscopic properties for molecules interacting with rare gas matrices. Here, a periodic-dispersion corrected model of matrix embedding is used for the first time. We use PBE-D3 to determine the equilibrium structures and harmonic vibrational frequencies of carbon monoxide in interaction with small Ar clusters (CO–Arn, n = 1, 2, 3), with an Ar surface and embedded in an Ar matrix. Our results show a converging trend for both the vibrational frequencies and binding energies when going from the gas-phase to a fully periodic approach describing CO embedding in Ar. This trend is explained in terms of solvation effects, as CO is expected to alter the structure of the Ar matrix. Due to a competition between CO–Ar interactions and Ar–Ar interactions, perturbations caused by the presence of CO are found to extend over several Å in the matrix. Accordingly, it is mandatory to fully relax rare gas matrices when studying their interaction with embedded molecules. Moreover, we show that the binding energy per Ar is almost constant (∼−130 cm−1 atom−1) regardless of the environment of the CO molecule. Finally, we show that the concentration of the solute into the cold matrix influences the spectroscopic parameters of molecules embedded into cold matrices. We suggest hence that several cautions should be taken before comparing these parameters to gas phase measurements and to theoretical data of isolated species

Periodic dispersion-corrected approach for isolation spectroscopy of N2 in an argon environment: Clusters, surfaces, and matrices

© 2017 American Chemical Society. Ab initio and Perdew, Burke, and Ernzerhof (PBE) density functional theory with dispersion correction (PBE-D3) calculations are performed to study N 2 -Ar n (n ≤ 3) complexes and N 2 trapped in Ar matrix (i.e., N 2 @Ar). For cluster computations, we used both Møller-Plesset (MP2) and PBE-D3 methods. For N 2 @Ar, we used a periodic-dispersion corrected model for Ar matrix, which consists on a slab of four layers of Ar atoms. We determined the equilibrium structures and binding energies of N 2 interacting with these entities. We also deduced the N 2 vibrational frequency shifts caused by clustering or embedding compared to an isolated N 2 molecule. Upon complexation or embedding, the vibrational frequency of N 2 is slightly shifted, while its equilibrium distance remains unchanged. This is due to the weak interactions between N 2 and Ar within these compounds. Our calculations show the importance of inclusion of dispersion effects for the accurate description of geometrical and spectroscopic parameters of N 2 isolated, in interaction with Ar surfaces, or trapped in Ar matrices

Pre-discovery and Follow-up Observations of the Nearby SN 2009nr: Implications for Prompt Type Ia SNe

We present photometric and spectroscopic observations of the Type Ia supernova SN 2009nr in UGC 8255 (z=0.0122). Following the discovery announcement at what turned out to be ten days after peak, we detected it at V ~15.7 mag in data collected by the All Sky Automated Survey (ASAS) North telescope 2 weeks prior to the peak, and then followed it up with telescopes ranging in aperture from 10-cm to 6.5-m. Using early photometric data available only from ASAS, we find that the SN is similar to the over-luminous Type Ia SN 1991T, with a peak at Mv=-19.6 mag, and a slow decline rate of Dm_15(B)=0.95 mag. The early post-maximum spectra closely resemble those of SN 1991T, while the late time spectra are more similar to those of normal Type Ia SNe. Interestingly, SN 2009nr has a projected distance of 13.0 kpc (~4.3 disk scale lengths) from the nucleus of the small star-forming host galaxy UGC 8255. This indicates that the progenitor of SN 2009nr is not associated with a young stellar population, calling into question the conventional association of luminous SNe Ia with the "prompt" component directly correlated with current star formation. The pre-discovery observation of SN 2009nr using ASAS demonstrates the science utility of high cadence all sky surveys conducted using small telescopes for the discovery of nearby (d=<50 Mpc) supernovae.Comment: 11 pages, 11 figures, 4 tables. Accepted for publication in ApJ on 11/02/201

Optical spectroscopy of the large Kuiper Belt objects 136472 (2005 FY9) and 136108 (2003 EL61).

We present high signal precision optical reflectance spectra of the large Kuiper Belt objects 2005 FY9 and 2003 EL61. The spectrum of 2005 FY9 exhibits strong CH4 ice bands. A comparison between the spectrum and a Hapke model indicates that the CH4 bands are shifted 3.25 ± 2.25 Å relative to pure CH4 ice, suggesting the presence of another ice component on the surface of 2005 FY9, possibly N2 ice, CO ice, or Ar. The spectrum of 2003 EL61 is remarkably featureless. There is a hint of an O2 ice band at 5773 Å; however, this feature needs to be confirmed by future spectroscopic observations of 2003 EL61 with a higher continuum signal precision sufficient to detect a second, weaker O2 ice band at 6275 Å. [on SciFinder(R)

SN 2010U: A Luminous Nova in NGC 4214

The luminosity, light curve, post-maximum spectrum, and lack of a progenitor on deep pre-outburst images suggest that SN 2010U was a luminous, fast nova. Its outburst magnitude is consistent with that for a fast nova using the maximum magnitude-rate of decline relationship for classical novae

A systematic review of randomised controlled trials on the effectiveness of exercise programs on lumbo pelvic pain among postnatal women

Background: A substantial number of women tend to be affected by Lumbo Pelvic Pain (LPP) following child birth. Physical exercise is indicated as a beneficial method to relieve LPP, but individual studies appear to suggest mixed findings about its effectiveness. This systematic review aimed to synthesise evidence from randomised controlled trials on the effectiveness of exercise on LPP among postnatal women to inform policy, practice and future research. Methods: A systematic review was conducted of all randomised controlled trials published between January 1990 and July 2014, identified through a comprehensive search of following databases: PubMed, PEDro, Embase, Cinahl, Medline, SPORTDiscus, Cochrane Pregnancy and Childbirth Group’s Trials Register, and electronic libraries of authors’institutions. Randomised controlled trials were eligible for inclusion if the intervention comprised of postnatal exercise for women with LPP onset during pregnancy or within 3 months after delivery and the outcome measures included changes in LPP. Selected articles were assessed using the PEDro Scale for methodological quality and findings were synthesised narratively as meta-analysis was found to be inappropriate due to heterogeneity among included studies. Results: Four randomised controlled trials were included, involving 251 postnatal women. Three trials were rated as of ‘good’ methodological quality. All trials, except one, were at low risk of bias. The trials included physical exercise programs with varying components, differing modes of delivery, follow up times and outcome measures. Intervention in one trial, involving physical therapy with specific stabilising exercises, proved to be effective in reducing LPP intensity. An improvement in gluteal pain on the right side was reported in another trial and a significant difference in pain frequency in another. Conclusion: Our review indicates that only few randomised controlled trials have evaluated the effectiveness of exercise on LPP among postnatal women. There is also a great amount of variability across existing trials in the components of exercise programs, modes of delivery, follow up times and outcome measures. While there is some evidence to indicate the effectiveness of exercise for relieving LPP, further good quality trials are needed to ascertain the most effective elements of postnatal exercise programs suited for LPP treatment

Reverberation Mapping Results for Five Seyfert 1 Galaxies

We present the results from a detailed analysis of photometric and spectrophotometric data on five Seyfert 1 galaxies observed as a part of a recent reverberation mapping program. The data were collected at several observatories over a 140-day span beginning in 2010 August and ending in 2011 January. We obtained high sampling-rate light curves for Mrk 335, Mrk 1501, 3C120, Mrk 6, and PG2130+099, from which we have measured the time lag between variations in the 5100 Angstrom continuum and the H-beta broad emission line. We then used these measurements to calculate the mass of the supermassive black hole at the center of each of these galaxies. Our new measurements substantially improve previous measurements of MBH and the size of the broad line-emitting region for four sources and add a measurement for one new object. Our new measurements are consistent with photoionization physics regulating the location of the broad line region in active galactic nuclei.Comment: 45 pages, 5 figures. Accepted for publication in ApJ. For a brief video explaining the key results of this paper, see http://www.youtube.com/user/OSUAstronom

Reverberation Mapping of the Seyfert 1 Galaxy NGC 7469

A large reverberation mapping study of the Seyfert 1 galaxy NGC 7469 has yielded emission-line lags for Hbeta 4861 and He II 4686 and a central black hole mass measurement of about 10 million solar masses, consistent with previous measurements. A very low level of variability during the monitoring campaign precluded meeting our original goal of recovering velocity-delay maps from the data, but with the new Hbeta measurement, NGC 7469 is no longer an outlier in the relationship between the size of the Hbeta-emitting broad-line region and the AGN luminosity. It was necessary to detrend the continuum and Hbeta and He II 4686 line light curves and those from archival UV data for different time-series analysis methods to yield consistent results.Comment: 9 Pages, 7 figures, 6 tables. Accepted for publication in The Astrophysical Journa

Black Hole Mass Estimates Based on CIV are Consistent with Those Based on the Balmer Lines

Using a sample of high-redshift lensed quasars from the CASTLES project with observed-frame ultraviolet or optical and near-infrared spectra, we have searched for possible biases between supermassive black hole (BH) mass estimates based on the CIV, Halpha and Hbeta broad emission lines. Our sample is based upon that of Greene, Peng & Ludwig, expanded with new near-IR spectroscopic observations, consistently analyzed high S/N optical spectra, and consistent continuum luminosity estimates at 5100A. We find that BH mass estimates based on the FWHM of CIV show a systematic offset with respect to those obtained from the line dispersion, sigma_l, of the same emission line, but not with those obtained from the FWHM of Halpha and Hbeta. The magnitude of the offset depends on the treatment of the HeII and FeII emission blended with CIV, but there is little scatter for any fixed measurement prescription. While we otherwise find no systematic offsets between CIV and Balmer line mass estimates, we do find that the residuals between them are strongly correlated with the ratio of the UV and optical continuum luminosities. Removing this dependency reduces the scatter between the UV- and optical-based BH mass estimates by a factor of approximately 2, from roughly 0.35 to 0.18 dex. The dispersion is smallest when comparing the CIV sigma_l mass estimate, after removing the offset from the FWHM estimates, and either Balmer line mass estimate. The correlation with the continuum slope is likely due to a combination of reddening, host contamination and object-dependent SED shapes. When we add additional heterogeneous measurements from the literature, the results are unchanged.Comment: Accepted for publication in The Astrophysical Journal. 37 text pages + 8 tables + 23 figures. Updated with comments by the referee and with a expanded discussion on literature data including new observation

Adverse events from spinal manipulation in the pregnant and postpartum periods: a critical review of the literature

<p>Abstract</p> <p>Background</p> <p>The safety of spinal manipulation during pregnancy and the postpartum periods has been a matter of debate among manual therapists. Spinal manipulative therapy during these periods is a commonly performed intervention as musculoskeletal pain is common in these patients. To date there has not been an evaluation of the literature on this topic exclusively.</p> <p>Methods</p> <p>A literature search was conducted on PubMed, CINAHL and the Index to Chiropractic Literature along with reference searching for articles published in English and French in the peer-reviewed literature that documented adverse effects of spinal manipulation during either pregnancy or postpartum. Case reports, case series, and any other clinical study designs were deemed acceptable for inclusion, as were systematic reviews. The appropriate Scottish Intercollegiate Guidelines Network (SIGN) tools were used to rate included articles for quality when applicable.</p> <p>Results</p> <p>Five articles identifying adverse events in seven subjects following spinal manipulation were included in this review, along with two systematic reviews. The articles were published between 1978 and 2009. Two articles describing adverse effects from spinal manipulation on two postpartum patients were included, while the remaining three articles on five patients with adverse effects following spinal manipulation were on pregnant patients. Injury severity ranged from minor injury such as increasing pain after treatment that resolved within a few days to more severe injuries including fracture, stroke, and epidural hematoma. SIGN scores of the prospective observational cohort study and systematic reviews indicated acceptable quality.</p> <p>Conclusions</p> <p>There are only a few reported cases of adverse events following spinal manipulation during pregnancy and the postpartum period identified in the literature. While improved reporting of such events is required in the future, it may be that such injuries are relatively rare.</p