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New high-level ab initio quartic force field (QFF) methods are explored which provide spectroscopic data for the electronically excited states of the carbon monoxide, water, and formaldehyde cations, sentinel species for expanded, recent cometary spectral analysis. QFFs based on equation-of-motion ionization potential (EOM-IP) with a complete basis set extrapolation and core correlation corrections provide assignment for the fundamental vibrational frequencies of the A˜2B1 and B˜2A1 states of the formaldehyde cation; only three of these frequencies have experimental assignment available. Rotational constants corresponding to these vibrational excitations are also provided for the first time for all electronically excited states of both of these molecules. EOM-IP-CCSDT/CcC computations support tentative re-assignment of the ν1 and ν3 frequencies of the B˜2B2 state of the water cation to approximately 2409.3 cm−1 and 1785.7 cm−1, respectively, due to significant disagreement between experimental assignment and all levels of theory computed herein, as well as work by previous authors. The EOM-IP-CCSDT/CcC QFF achieves agreement to within 12 cm−1 for the fundamental vibrational frequencies of the electronic ground state of the water cation compared to experimental values and to the high-level theoretical benchmarks for variationally-accessible states. Less costly EOM-IP based approaches are also explored using approximate triples coupled cluster methods, as well as electronically excited state QFFs based on EOM-CC3 and the previous (T)+EOM approach. The novel data, including vibrationally corrected rotational constants for all states studied herein, provided by these computations should be useful in clarifying comet evolution or other remote sensing applications in addition to fundamental spectroscopy. 

Abstract Periodic signatures in time-domain observations of quasars have been used to search for binary supermassive black holes (SMBHs). These searches, across existing time-domain surveys, have produced several hundred candidates. The general stochastic variability of quasars, however, can masquerade as a false-positive periodic signal, especially when monitoring cadence and duration are limited. In this work, we predict the detectability of binary SMBHs in the upcoming Rubin Observatory Legacy Survey of Space and Time (LSST). We apply computationally inexpensive sinusoidal curve fits to millions of simulated LSST Deep Drilling Field light curves of both single, isolated quasars and binary quasars. The period and phase of simulated binary signals can generally be disentangled from quasar variability. Binary amplitude is overestimated and poorly recovered for two-thirds of potential binaries due to quasar accretion variability. Quasars with strong intrinsic variability can obscure a binary signal too much for recovery. We also find that the most luminous quasars mimic current binary candidate light curves and their properties: The false-positive rates are 60% for these quasars. The reliable recovery of binary period and phase for a wide range of input binary LSST light curves is promising for multi-messenger characterization of binary SMBHs. However, pure electromagnetic detections of binaries using photometric periodicity with amplitude greater than 0.1 mag will result in samples that are overwhelmed by false positives. This paper represents an important and computationally inexpensive way forward for understanding the true and false-positive rates for binary candidates identified by Rubin. 

High-level rovibrational characterization of methanediol, the simplest geminal diol, using state-of-the-art, purely ab initio techniques unequivocally confirms previously reported gas phase preparation of this simplest geminal diol in its C 2 conformation. The F12-TZ-cCR and F12-DZ-cCR quartic force fields (QFFs) utilized in this work are among the largest coupled cluster-based anharmonic frequencies computed to date, and they match the experimental band origins of the spectral features in the 980–1100 cm −1 range to within 3 cm −1 , representing a significant improvement over previous studies. The simulated spectrum also matches the experimental spectrum in the strong Q branch feature and qualitative shape of the 980–1100 cm −1 region. Additionally, the full set of rotational constants, anharmonic vibrational frequencies, and quartic and sextic distortion constants are provided for both the lowest energy C 2 conformer as well as the slightly higher C s conformer. Several vibrational modes have intensities of 60 km mol −1 or higher, facilitating potential astronomical or atmospheric detection of methanediol or further identification in laboratory work especially now that gas phase synthesis of this molecule has been established. 

Abstract “Changing-look” active galactic nuclei (CL-AGNs) challenge our basic ideas about the physics of accretion flows and circumnuclear gas around supermassive black holes. Using first-year Sloan Digital Sky Survey V (SDSS-V) repeated spectroscopy of nearly 29,000 previously known active galactic nuclei (AGNs), combined with dedicated follow-up spectroscopy, and publicly available optical light curves, we have identified 116 CL-AGNs where (at least) one broad emission line has essentially (dis-)appeared, as well as 88 other extremely variable systems. Our CL-AGN sample, with 107 newly identified cases, is the largest reported to date, and includes ∼0.4% of the AGNs reobserved in first-year SDSS-V operations. Among our CL-AGNs, 67% exhibit dimming while 33% exhibit brightening. Our sample probes extreme AGN spectral variability on months to decades timescales, including some cases of recurring transitions on surprisingly short timescales (≲2 months in the rest frame). We find that CL events are preferentially found in lower-Eddington-ratio (f_Edd) systems: Our CL-AGNs have af_Edddistribution that significantly differs from that of a carefully constructed, redshift- and luminosity-matched control sample (Anderson–Darling test yieldingp_AD≈ 6 × 10⁻⁵; medianf_Edd≈ 0.025 versus 0.043). This preference for lowf_Eddstrengthens previous findings of higher CL-AGN incidence at lowerf_Edd, found in smaller samples. Finally, we show that the broad Mgiiemission line in our CL-AGN sample tends to vary significantly less than the broad Hβemission line. Our large CL-AGN sample demonstrates the advantages and challenges in using multi-epoch spectroscopy from large surveys to study extreme AGN variability and physics. 

Abstract This work studies the relationship between accretion-disk size and quasar properties, using a sample of 95 quasars from the Sloan Digital Sky Survey Reverberation Mapping Project with measured lags between thegandiphotometric bands. Our sample includes disk lags that are both longer and shorter than predicted by the Shakura and Sunyaev model, requiring explanations that satisfy both cases. Although our quasars each have one lag measurement, we explore the wavelength-dependent effects of diffuse broad-line region (BLR) contamination through our sample’s broad redshift range, 0.1 <z< 1.2. We do not find significant evidence of variable diffuse Feiiand Balmer nebular emission in the rms spectra, nor from Anderson–Darling tests of quasars in redshift ranges with and without diffuse nebular emission falling in the observed-frame filters. Contrary to previous work, we do not detect a significant correlation between the measured continuum and BLR lags in our luminous quasar sample, similarly suggesting that our continuum lags are not dominated by diffuse nebular emission. Similar to other studies, we find that quasars with larger-than-expected continuum lags have lower 3000 Å luminosities, and we additionally find longer continuum lags with lower X-ray luminosities and black hole masses. Our lack of evidence for diffuse BLR contribution to the lags indicates that the anticorrelation between continuum lag and luminosity is not likely to be due to the Baldwin effect. Instead, these anticorrelations favor models in which the continuum lag increases in lower-luminosity active galactic nuclei, including scenarios featuring magnetic coupling between the accretion disk and X-ray corona, and/or ripples or rims in the disk. 

Small, inorganic hydrides are likely hiding in plain sight, waiting to be detected toward various astronomical objects. AlH 2 OH can form in the gas phase via a downhill pathway, and the present, high-level quantum chemical study shows that this molecule exhibits bright infrared features for anharmonic fundamentals in regions above and below that associated with polycyclic aromatic hydrocarbons. AlH 2 OH along with HMgOH, HMgNH 2 , and AlH 2 NH 2 are also polar with AlH 2 OH having a 1.22 D dipole moment. AlH 2 OH and likely HMgOH have nearly unhindered motion of the hydroxyl group but are still strongly bonded. This could assist in gas phase synthesis, where aluminum oxide and magnesium oxide minerals likely begin their formation stages with AlH 2 OH and HMgOH. This work provides the spectral data necessary to classify these molecules such that observations as to the buildup of nanoclusters from small molecules can possibly be confirmed. 

Abstract We report the discovery of a new “changing-look” active galactic nucleus (CLAGN) event, in the quasar SDSS J162829.17+432948.5 at z = 0.2603, identified through repeat spectroscopy from the fifth Sloan Digital Sky Survey (SDSS-V). Optical photometry taken during 2020–2021 shows a dramatic dimming of Δ g ≈ 1 mag, followed by a rapid recovery on a timescale of several months, with the ≲2 month period of rebrightening captured in new SDSS-V and Las Cumbres Observatory spectroscopy. This is one of the fastest CLAGN transitions observed to date. Archival observations suggest that the object experienced a much more gradual dimming over the period of 2011–2013. Our spectroscopy shows that the photometric changes were accompanied by dramatic variations in the quasar-like continuum and broad-line emission. The excellent agreement between the pre- and postdip photometric and spectroscopic appearances of the source, as well as the fact that the dimmest spectra can be reproduced by applying a single extinction law to the brighter spectral states, favor a variable line-of-sight obscuration as the driver of the observed transitions. Such an interpretation faces several theoretical challenges, and thus an alternative accretion-driven scenario cannot be excluded. The recent events observed in this quasar highlight the importance of spectroscopic monitoring of large active galactic nucleus samples on weeks-to-months timescales, which the SDSS-V is designed to achieve.