Nucleation of a sodium droplet on C60

We investigate theoretically the progressive coating of C60 by several sodium atoms. Density functional calculations using a nonlocal functional are performed for NaC60 and Na2C60 in various configurations. These data are used to construct an empirical atomistic model in order to treat larger sizes in a statistical and dynamical context. Fluctuating charges are incorporated to account for charge transfer between sodium and carbon atoms. By performing systematic global optimization in the size range 1<=n<=30, we find that Na_nC60 is homogeneously coated at small sizes, and that a growing droplet is formed above n=>8. The separate effects of single ionization and thermalization are also considered, as well as the changes due to a strong external electric field. The present results are discussed in the light of various experimental data.Comment: 17 pages, 10 figure

Altered white matter microstructural organization in posttraumatic stress disorder across 3047 adults: results from the PGC-ENIGMA PTSD consortium

A growing number of studies have examined alterations in white matter organization in people with posttraumatic stress disorder (PTSD) using diffusion MRI (dMRI), but the results have been mixed which may be partially due to relatively small sample sizes among studies. Altered structural connectivity may be both a neurobiological vulnerability for, and a result of, PTSD. In an effort to find reliable effects, we present a multi-cohort analysis of dMRI metrics across 3047 individuals from 28 cohorts currently participating in the PGC-ENIGMA PTSD working group (a joint partnership between the Psychiatric Genomics Consortium and the Enhancing NeuroImaging Genetics through Meta-Analysis consortium). Comparing regional white matter metrics across the full brain in 1426 individuals with PTSD and 1621 controls (2174 males/873 females) between ages 18-83, 92% of whom were trauma-exposed, we report associations between PTSD and disrupted white matter organization measured by lower fractional anisotropy (FA) in the tapetum region of the corpus callosum (Cohen's d = -0.11, p = 0.0055). The tapetum connects the left and right hippocampus, for which structure and function have been consistently implicated in PTSD. Results were consistent even after accounting for the effects of multiple potentially confounding variables: childhood trauma exposure, comorbid depression, history of traumatic brain injury, current alcohol abuse or dependence, and current use of psychotropic medications. Our results show that PTSD may be associated with alterations in the broader hippocampal network.New methods for child psychiatric diagnosis and treatment outcome evaluatio

Open data from the third observing run of LIGO, Virgo, KAGRA, and GEO

The global network of gravitational-wave observatories now includes five detectors, namely LIGO Hanford, LIGO Livingston, Virgo, KAGRA, and GEO 600. These detectors collected data during their third observing run, O3, composed of three phases: O3a starting in 2019 April and lasting six months, O3b starting in 2019 November and lasting five months, and O3GK starting in 2020 April and lasting two weeks. In this paper we describe these data and various other science products that can be freely accessed through the Gravitational Wave Open Science Center at https://gwosc.org. The main data set, consisting of the gravitational-wave strain time series that contains the astrophysical signals, is released together with supporting data useful for their analysis and documentation, tutorials, as well as analysis software packages

The millimeter-wave spectrum of the SiP radical (X2Πi): Rotational perturbations and hyperfine structure

The millimeter/submillimeter-wave spectrum of the SiP radical (X2Πi) has been recorded using direct absorption spectroscopy in the frequency range of 151-532 GHz. SiP was synthesized in an AC discharge from the reaction of SiH4 and gas-phase phosphorus, in argon carrier gas. Both spin-orbit ladders were observed. Fifteen rotational transitions were measured originating in the Ω = 3/2 ladder, and twelve in the Ω = 1/2 substate, each exhibiting lambda doubling and, at lower frequencies, hyperfine interactions from the phosphorus nuclear spin of I = 1/2. The lambda-doublets in the Ω = 1/2 levels appeared to be perturbed at higher J, with the f component deviating from the predicted pattern, likely due to interactions with the nearby excited A2Σ+ electronic state, where ΔEΠ-Σ ∼ 430 cm-1. The data were analyzed using a Hund's case aβ Hamiltonian and rotational, spin-orbit, lambda-doubling, and hyperfine parameters were determined. A 2Π/2Σ deperturbation analysis was also performed, considering spin-orbit, spin-electronic, and L-uncoupling interactions. Although SiP is clearly not a hydride, the deperturbed parameters derived suggest that the pure precession hypothesis may be useful in assessing the 2Π/2Σ interaction. Interpretation of the Fermi contact term, bF, the spin-dipolar constant, c, and the nuclear spin-orbital parameter, a, indicates that the orbital of the unpaired electron is chiefly pπ in character. The bond length in the v = 0 level was found to be r0 = 2.076 Å, suggestive of a double bond between the silicon and phosphorus atoms.12 month embargo; published online: 10 November 2022This item from the UA Faculty Publications collection is made available by the University of Arizona with support from the University of Arizona Libraries. If you have questions, please contact us at [email protected]

Laboratory and Astronomical Detection of the SiP Radical (X2Πi): More Circumstellar Phosphorus

The millimeter-wave spectrum of the SiP radical (X2Πi) has been measured in the laboratory for the first time using direct-absorption methods. SiP was created by the reaction of phosphorus vapor and SiH4 in argon in an AC discharge. Fifteen rotational transitions (J + 1 ← J) were measured for SiP in the Ω = 3/2 ladder in the frequency range 151-533 GHz, and rotational, lambda doubling, and phosphorus hyperfine constants determined. Based on the laboratory measurements, SiP was detected in the circumstellar shell of IRC+10216, using the Submillimeter Telescope and the 12 m antenna of the Arizona Radio Observatory at 1 mm and 2 mm, respectively. Eight transitions of SiP were searched: four were completely obscured by stronger features, two were uncontaminated (J = 13.5 → 12.5 and 16.5 → 15.5), and two were partially blended with other lines (J = 8.5 → 7.5 and 17.5 → 16.5). The SiP line profiles were broader than expected for IRC+10216, consistent with the hyperfine splitting. From non-LTE radiative transfer modeling, SiP was found to have a shell distribution with a radius ∼300 R *, and an abundance, relative to H2, of f ∼ 2 × 10−9. From additional modeling, abundances of 7 × 10−9 and 9 × 10−10 were determined for CP and PN, respectively, both located in shells at 550-650 R *. SiP may be formed from grain destruction, which liberates both phosphorus and silicon into the gas phase, and then is channeled into other P-bearing molecules such as PN and CP. © 2022. The Author(s). Published by the American Astronomical Society.Open access journalThis item from the UA Faculty Publications collection is made available by the University of Arizona with support from the University of Arizona Libraries. If you have questions, please contact us at [email protected]