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DOE OSTI2024

Convergent Concordant Mode Approach for Molecular Vibrations: CMA-2

The concordant mode approach (CMA) is a promising new scheme for dramatically increasing the system size and level of theory achievable in quantum chemical computations of molecular vibrational frequencies. Here, we achieve advances in the CMA hierarchy by computations targeting CCSD(T)/cc-pVTZ (coupled cluster singles and doubles with perturbative triples using a correlation-consistent polarized-valence triple-ζ basis set) benchmarks within the G2 molecular test set, executing a statistical analysis for 1501 frequencies from 111 compounds and then separately solving the refractory case of pyridine. First, MP2/cc-pVTZ (second-order Møller–Plesset perturbation theory with the same basis set) proves to be an excellent and preferred choice for generating the underlying (Level B) normal modes of the CMA scheme. Utilizing this Level B within the CMA-0A method reproduces the 1501 benchmark frequencies with a mean absolute error (MAE) of only 0.11 cm –1 and an attendant standard deviation of 0.49 cm –1 . Second, a convergent CMA-2 method is constituted that allows efficient computation of higher level (Level A) frequencies to any reasonable accuracy threshold by using only Hartree–Fock (HF) and MP2 or density functional theory (DFT) data to generate ξ parameters, which select the sparse off-diagonal force field elements for explicit evaluation at Level A. When Level B = MP2/cc-pVTZ, a cutoff of ξ = 0.02 provides an average maximum absolute error per molecule of only 0.17 cm –1 by incurring merely a 33% increase in average cost over CMA-0A. This CMA-2 method also eradicates the 4 problematic CMA-0A outliers of pyridine with even less effort (ξ = 0.04, 22% increase). Finally, the newly developed CMA procedures are shown to be highly successful when applied to 1-(1H-pyrrol-3-yl)ethanol, a new test molecule with diverse types of vibration.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Concordant Mode Approach (CMA): Vibrational Analysis of New and Upgraded Intermolecular Benchmarks for Noncovalent Bonding

The Concordant Mode Approach (CMA) is a novel method that offers tremendous potential for increasing the system size and the level of theory attainable in quantum chemical computations of molecular vibrational frequencies. To investigate the extension of CMA to intermolecular vibrations, computations with coupled cluster singles and doubles with perturbative triples theory [CCSD(T)] using two augmented correlation-consistent polarized-valence triple-ζ basis sets (aug-cc-pVTZ or h-aug-ccpVTZ) were performed on 17 prototypical loosely bound complexes of hydrogen-bonded, dispersion, and mixed character. These Level A results provide new and upgraded benchmarks for noncovalent bonding and a severe test for CMA vibrational analyses. The Level A target frequencies were recovered remarkably well using second-order Møller−Plesset perturbation theory (MP2) with h-aug-cc-pVTZ for generating the underlying (Level B) normal modes of the CMA scheme. Employing this Level B within the lowest-rung CMA-0A method reproduces the 435 benchmark frequencies with a mean absolute error (MAE) of 0.23 cm −1 and a corresponding standard deviation (σ) of 0.84 cm −1 ; strikingly, the corresponding subset of 106 interfragment frequencies exhibits MAE = 0.34 cm −1 and σ = 0.90 cm −1 . Subsequent application of the higher-rung CMA-2A scheme eliminates all outliers and reduces the overall MAE to a minuscule 0.08 cm −1 with the inclusion of only 3.0% of the off-diagonal couplings not accounted for by CMA-0A. Accordingly, the highly efficient CMA methodology proves to be robust even for vibrations on flat potential energy surfaces.

Aromatic compounds↗

DOE OSTI2015

CONSTRAINTS ON THE SURFACE MAGNETIC FIELDS AND AGE OF A COOL HYPERGIANT: XMM-NEWTON X-RAY OBSERVATIONS OF VY CMa

The complex circumstellar ejecta of highly evolved, cool hypergiants are indicative of multiple, asymmetric mass-loss events. To explore whether such episodic, non-isotropic mass loss may be driven by surface magnetic activity, we have observed the archetypical cool hypergiant VY CMa with the XMM-Newton X-ray satellite observatory. The hypergiant itself is not detected in these observations. From the upper limit on the X-ray flux from VY CMa at the time of our observations (F {sub X,} {sub UL} ≈ 8 × 10{sup –14} erg cm{sup –2} s{sup –1}, corresponding to log L{sub X} /L {sub bol} ≤ –8), we estimate an average surface magnetic field strength fB ≤ 2 × 10{sup –3} G (where f is the filling factor of magnetically active surface regions). These X-ray results for VY CMa represent the most stringent constraints to date on the magnetic field strength near the surface of a hypergiant. VY CMa's mass loss is episodic, however, and the hypergiant may have been in a state of low surface magnetic activity during the XMM observations. The XMM observations also yield detections of more than 100 X-ray sources within ∼15' of VY CMa, roughly 50 of which have near-infrared counterparts. Analysis of X-ray hardness ratios and IR colors indicates that some of these field sources may be young, late-type stars associated with VY CMa, its adjacent molecular cloud complex, and the young cluster NGC 2362. Further study of the VY CMa field is warranted, given the potential to ascertain the evolutionary timescale of this enigmatic, massive star.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2016

SEARCHING FOR COOL DUST IN THE MID-TO-FAR INFRARED: THE MASS-LOSS HISTORIES OF THE HYPERGIANTS μ Cep, VY CMa, IRC+10420, AND ρ Cas

We present mid- and far-IR imaging of four famous hypergiant stars: the red supergiants μ Cep and VY CMa, and the warm hypergiants IRC +10420 and ρ Cas. Our 11–37 μm SOFIA/FORCAST imaging probes cool dust not detected in visual and near-IR imaging studies. Adaptive optics 8–12 μm imaging of μ Cep and IRC +10420 with MMT/MIRAC reveals extended envelopes that are the likely sources of these stars’ strong silicate emission features. We find μ Cep’s mass-loss rate to have declined by about a factor of five over a 13,000 year history, ranging from 5 × 10{sup −6} down to ∼1× 10{sup −6} M{sub ⊙} yr{sup −1}. The morphology of VY CMa indicates a cooler dust component coincident with the highly asymmetric reflection nebulae seen in the visual and near-IR. The lack of cold dust at greater distances around VY CMa indicates that its mass-loss history is limited to the last ∼1200 years, with an average rate of 6 × 10{sup −4} M{sub ⊙} yr{sup −1}. We find two distinct periods in the mass-loss history of IRC +10420 with a high rate of 2 × 10{sup −3} M{sub ⊙} yr{sup −1} until approximately 2000 years ago, followed by an order of magnitude decrease in the recent past. We interpret this change as evidence of its evolution beyond the RSG stage. Our new infrared photometry of ρ Cas is consistent with emission from the expanding dust shell ejected in its 1946 eruption, with no evidence of newer dust formation from its more recent events.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2019

Thermal Emission in the Southwest Clump of VY CMa

We present high spatial resolution LBTI/NOMIC 9–12 μm images of VY CMa and its massive outflow feature, the Southwest (SW) Clump. Combined with high-resolution imaging from the Hubble Space Telescope (0.4–1 μm) and LBT/LMIRCam (1–5μm), we isolate the spectral energy distribution (SED) of the clump from the star itself. Using radiative-transfer code DUSTY, we model both the scattered light from VY CMa and the thermal emission from the dust in the clump to estimate the optical depth, mass, and temperature of the SW Clump. The SW Clump is optically thick at 8.9 μm with a brightness temperature of ∼200 K. With a dust chemistry of equal parts silicates and metallic iron, as well as assumptions on grain size distribution, we estimate a dust mass of 5.4 × 10{sup −5} M{sub ⊙}. For a gas-to-dust ratio of 100, this implies a total mass of 5.4 × 10{sup −3} M{sub ⊙}. Compared to the typical mass-loss rate of VY CMa, the SW Clump represents an extreme, localized mass-loss event from ≲300 yr ago.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

The Mass-loss History of the Red Hypergiant VY CMa

Imaging and spectroscopy of the knots, clumps, and extended arcs in the complex ejecta of VY CMa confirm a record of high mass-loss events over the past few hundred years. Hubble Space Telescope/Space Telescope Imaging Spectrograph spectroscopy of numerous small knots close to the star allow us to measure their radial velocities from the strong K i emission and determine their separate motions, spatial orientations, and time since ejecta. Their ages concentrate around 70, 120, 200, and 250 yr ago. A K i emission knot only 50 mas from the star ejected as recently as 1985–1995 may coincide with an H{sub 2}O maser. Comparison with VY CMa’s historic light curve from 1800 to the present shows several knots with ejection times that correspond with extended periods of variability and deep minima. The similarity of this correspondence in VY CMa with the remarkable recent dimming of Betelgeuse and an outflow of gas is apparent. The evidence for similar outflows from the surface of a more typical red supergiant suggests that discrete ejections are more common and surface or convective activity is a major source of mass loss for red supergiants.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2021

Searching for Active Low-mass Stars in the CMa Star-forming Region: Multi-band Photometry with T80S

An exotic environment surrounds the young stellar groups associated with the Canis Major (CMa) OB1/R1 region, which probably was formed under feedback from at least three supernova events having occurred a few million years ago. We use astrometric data from the Gaia-DR2 to confirm the membership of the stars in CMa R1, based on proper motion and parallax, which revealed 514 new members and candidates. The mean age of 5 Myr estimated from the color–magnitude diagram characterizes the sources as likely pre-main-sequence candidates. In total, a sample of 694 stars detected with the T80-South telescope was analyzed according to different color–color diagrams, which were compared with theoretical colors from evolutionary models, aiming to reveal the objects that exhibit color excess due to accretion processes. Accretion and magnetic activity were also explored on the basis of empirical flux–flux relation, such as F {sub 660} and F {sub 861} that are related to Hα and Ca ii triplet emission, respectively. A low fraction (∼3 percent) of the sample have Hα excess and other colors expected for stars exhibiting chromospheric activity. The number of Class I and Class II objects, identified by the infrared (Wide-field Infrared Survey Explorer) colors, indicates a disk fraction of ∼6 percent, which is lower than that expected for stellar clusters with a similar age. Such a large sample of objects associated with CMa R1 without evidences of circumstellar accretion can be interpreted as a lack of disk-bearing stars, unusual for young star-forming regions. However, this may be explained as the result of supernova events.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2021

Fundamental Parameters of the Eclipsing Binary DD CMa and Evidence for Mass Exchange

We present a detailed photometric and spectroscopic analysis of DD CMa, based on published survey photometry and new spectroscopic data. We find an improved orbital period of P {sub o} = 2.0084530(6) days. Our spectra reveal Hβ and Hα absorptions with weak emission shoulders, and we also find a color excess in the Wide-field Infrared Survey Explorer multiband photometry, interpreted as signatures of circumstellar matter. We model the V-band orbital light curve derived from the ASAS and ASAS-SN surveys, assuming a semidetached configuration and using the mass ratio and temperature of the hotter star derived from our spectroscopic analysis. Our model indicates that the system consists of a B2.5 dwarf and a B9 giant of radii 3.2 and 3.7 R {sub ⊙}, respectively, orbiting in a circular orbit of radius 6.75 R {sub ⊙}. We also found M {sub c} = 1.7 ± 0.1 M {sub ⊙}, T {sub c} = 11,350 ± 100 K, and M {sub h} = 6.4 ± 0.1 M {sub ⊙}, T {sub h} = 20,000 ± 500 K, for the cooler and hotter star, respectively. We find broad single emission peaks in Hα and Hβ after subtracting the synthetic stellar spectra. Our results are consistent with mass exchange between the stars and suggest the existence of a stream of gas being accreted onto the early B-type star.

47 OTHER INSTRUMENTATION↗

DOE OSTI2020