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DOE OSTI2024

Search for η c ( 2 S ) → 2 ( π + π − ) and improved measurement of χ c J → 2 ( π + π − )

We search for the hadronic decay η c ( 2 S ) → 2 ( π + π − ) in the ψ ( 3686 ) → γ η c ( 2 S ) radiative decay using ( 27.12 ± 0.14 ) × 10 8 ψ ( 3686 ) events collected by the BESIII detector at the BEPCII collider. No significant signal is found, and the upper limit of B [ ψ ( 3686 ) → γ η c ( 2 S ) ] B [ η c ( 2 S ) → 2 ( π + π − ) ] is determined to be 1.43 × 10 − 6 at the 90% confidence level. Using ψ ( 3686 ) → γ χ c J transitions, we also measure the branching fractions of B [ χ c J ( J = 0 , 1 , 2 ) → 2 ( π + π − ) ] , which are B [ χ c 0 → 2 ( π + π − ) ] = ( 2.127 ± 0.002 ( stat ) ± 0.101 ( syst ) ) % , B [ χ c 1 → 2 ( π + π − ) ] = ( 0.685 ± 0.001 ( stat ) ± 0.031 ( syst ) ) % , and B [ χ c 2 → 2 ( π + π − ) ] = ( 1.153 ± 0.001 ( stat ) ± 0.063 ( syst ) ) % . Published by the American Physical Society 2024

Ablikim, M.↗

DOE OSTI2025

Search for η c ( 2 S ) → p p ¯ K + K − and measurement of χ c J → p p ¯ K + K − in ψ ( 3686 ) radiative decays

A search for η c ( 2 S ) → p p ¯ K + K − , together with measurement of branching fractions of χ c J ( J = 0 , 1 , 2 ) → p p ¯ K + K − in the ψ ( 3686 ) → γ η c ( 2 S ) and the ψ ( 3686 ) → γ χ c J radiative decays, is performed with ( 2712.4 ± 14.3 ) × 10 6 ψ ( 3686 ) events collected with the BESIII detector at the BEPCII collider. An evidence for η c ( 2 S ) → p p ¯ K + K − is found, with a significance of 3.3 σ . The product branching fraction of B [ ψ ( 3686 ) → γ η c ( 2 S ) ] · B [ η c ( 2 S ) → p p ¯ K + K − ] is determined to be ( 1.98 ± 0.4 1 stat ± 0.9 9 syst ) × 10 − 7 . The product branching fractions of B [ ψ ( 3686 ) → γ χ c J ] · B [ χ c J → p p ¯ K + K − ] are measured to be ( 2.49 ± 0.0 3 stat ± 0.1 5 syst ) × 10 − 5 , ( 1.83 ± 0.0 2 stat ± 0.1 1 syst ) × 10 − 5 , and ( 2.43 ± 0.0 2 stat ± 0.1 5 syst ) × 10 − 5 , for J = 0 , 1, and 2, respectively. Published by the American Physical Society 2025

Ablikim, M.↗

DOE OSTI2025

Observation of η c ( 1 S , 2 S ) and χ c J decays to 2 ( π + π − ) η via ψ ( 3686 ) radiative transitions

Based on ( 2712.4 ± 14.1 ) × 10 6 ψ ( 3686 ) decays collected with the BESIII detector, we have observed, for the first time, the hadronic decays of S- and P-wave charmonium states into 2 ( π + π − ) η via radiative transitions from ψ ( 3686 ) . The branching fraction of the decay η c ( 1 S ) → 2 ( π + π − ) η has a significant dependence on the interference pattern between η c ( 1 S ) and non- η c ( 1 S ) processes. We measure it in both the destructive and constructive interference scenarios for the first time. The mass and width of the η c ( 1 S ) are measured to be M = ( 2984.14 ± 0.13 ± 0.38 ) MeV / c 2 and Γ = ( 28.82 ± 0.11 ± 0.82 ) MeV , respectively. Clear signals for the decays of the χ c J ( J = 0 , 1 , 2 ) and the η c ( 2 S ) to 2 ( π + π − ) η are also observed for the first time, and the corresponding branching fractions are measured. The ratio of the branching fractions between the η c ( 2 S ) and η c ( 1 S ) decays is significantly lower than the theoretical prediction, which might suggest different dynamics in their decays. Published by the American Physical Society 2025

Ablikim, M.↗

DOE OSTI2025

Multiplicity dependence of ${\Xi }_{\text{c}}^{+}$ and ${\Xi }_{\text{c}}^{0}$ production in pp collisions at $\sqrt{s}=13$ TeV

The first measurement at midrapidity (|y| < 0.5) of the production yield of the strange-charm baryons $Ξ$$^{+}_{c}$ and $Ξ$$^{0}_{c}$ as a function of transverse momentum (p T ) in different charged-particle multiplicity classes in proton-proton collisions at $\sqrt{s}$ = 13 TeV with the ALICE experiment at the LHC is reported. The $Ξ$$^{+}_{c}$ baryon is reconstructed via the $Ξ$$^{+}_{c}$ → $Ξ$ – π + π + decay channel in the range 4 < p T < 12 GeV/c, while the $Ξ$$^{0}_{c}$ baryon is reconstructed via both the $Ξ$$^{0}_{c}$ → $Ξ$ – π + and $Ξ$$^{0}_{c}$ → $Ξ$ – e + ν e decay channels in the range 2 < p T < 12 GeV/c. The baryon-to-meson ($Ξ$$^{0}_{c}$ + /D 0 ) and the baryon-to-baryon ($Ξ$$^{0}_{c}$ + /Λ$^{+}_{c}$) production yield ratios show no significant dependence on multiplicity. In addition, the observed yield ratios are not described by theoretical predictions that model charm-quark fragmentation based on measurements at e + e − and e − p colliders, indicating differences in the charm-baryon production mechanism in pp collisions. A comparison with different event generators and tunings, including different modelling of the hadronisation process, is also discussed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2025

Light-Promoted C(sp 3 )–C(sp 3 ) Reductive Elimination from Dialkyl NiII Complexes

Ni-catalyzed cross-coupling is a powerful strategy to forge C(sp 3 )–C(sp 3 ) bonds. Typically, to do so requires overcoming a challenging C–C bond-forming reductive elimination, often enabled by the intermediacy of highly oxidized Ni species or outer-sphere processes. While direct C(sp 3 )–C(sp 3 ) reductive elimination from the Ni II base oxidation state is normally thermally inaccessible, light-activation provides an avenue to affect such transformations. Here, we investigate the mechanism of light-induced C(sp 3 )–C(sp 3 ) bond formation from dialkyl bipyridine Ni II complexes through a variety of organometallic, spectroscopic, and computational studies. Wavelength-dependent quantum yields, ligand electronics–reactivity relationships, excited-state lifetimes, computed barriers, and product distributions from crossover studies support a photolysis/radical rebound mechanism. Furthermore, this reactivity paradigm complements existing strategies in the literature to promote reductive elimination from Ni II , such as the use of destabilizing, sterically hindered ligands and reduction of electron density at Ni through the binding of electron-deficient olefins. Hence, we envision that light-induced reductive elimination may enable the development of challenging C(sp 3 )–C(sp 3 ) couplings.

Alkyls↗

DOE OSTI2025

Observation of the Charmonium Decay η c → γ γ in J / ψ → γ η c

Using ( 2712.4 ± 14.3 ) × 10 6 ψ ( 3686 ) events collected with the BESIII detector at the BEPCII collider, the decay η c → γ γ in J / ψ → γ η c is observed. We determine the product branching fraction B ( J / ψ → γ η c ) × B ( η c → γ γ ) = ( 5.23 ± 0.2 6 stat ± 0.3 0 syst ) × 10 − 6 . This result is consistent with the lattice QCD calculation ( 5.34 ± 0.16 ) × 10 − 6 from HPQCD in 2023. By using the world-average values of B ( J / ψ → γ η c ) and the total decay width of η c , the partial decay width Γ ( η c → γ γ ) is determined to be ( 11.30 ± 0.5 6 stat ± 0.6 6 syst ± 1.1 4 ref ) keV , which deviates from the corresponding world-average value by 3.4 σ . Published by the American Physical Society 2025

Ablikim, M.↗

DOE OSTI2025

Search for resonance-enhanced C P and angular asymmetries in the Λ c + → p μ + μ − decay at LHCb

The first measurement of the C P asymmetry of the decay rate ( A C P ) and the C P average ( Σ A FB ) and C P asymmetry ( Δ A FB ) of the forward-backward asymmetry in the muon system of Λ c + → p μ + μ − decays is reported. The measurement is performed using a data sample of proton-proton collisions, recorded by the LHCb experiment from 2016 to 2018 at a center-of-mass energy of 13 TeV, which corresponds to an integrated luminosity of 5.4 fb − 1 . The asymmetries are measured in two regions of dimuon mass near the ϕ -meson mass peak. The dimuon-mass integrated results are A C P = ( − 1.1 ± 4.0 ± 0.5 ) % , Σ A FB = ( 3.9 ± 4.0 ± 0.6 ) % , Δ A FB = ( 3.1 ± 4.0 ± 0.4 ) % , where the first uncertainty is statistical and the second systematic. The results are consistent with the conservation of C P symmetry and the Standard Model expectations. © 2025 CERN, for the LHCb Collaboration 2025 CERN

Aaij, R. (ORCID:0000000305331952)↗

DOE OSTI2024

Measurement of Λ b 0 , Λ c + , and Λ Decay Parameters Using Λ b 0 → Λ c + h − Decays

A comprehensive study of the angular distributions in the bottom-baryon decays Λ b 0 → Λ c + h − ( h = π , K ) , followed by Λ c + → Λ h + with Λ → p π − or Λ c + → p K S 0 decays, is performed using a data sample of proton-proton collisions corresponding to an integrated luminosity of 9 fb − 1 collected by the LHCb experiment at center-of-mass energies of 7, 8, and 13 TeV. The decay parameters and the associated charge-parity ( C P ) asymmetries are measured, with no significant C P violation observed. For the first time, the Λ b 0 → Λ c + h − decay parameters are measured. The most precise measurements of the decay parameters α , β , and γ are obtained for Λ c + decays and an independent measurement of the decay parameters for the strange-baryon Λ decay is provided. The results deepen our understanding of weak decay dynamics in baryon decays. © 2024 CERN, for the LHCb Collaboration 2024 CERN

Aaij, R. (ORCID:0000000305331952)↗

DOE OSTI2024

High-Pressure Melting Experiments of Fe 3 C and a Thermodynamic Model of Fe-C Liquids for the Earth's Core

Melting experiments of Fe 3 C were conducted to 85 GPa in laser-heated diamond anvil cells with in situ X-ray diffraction and post-experiment textural observation. From the determined pressure-temperature conditions of the melting curve for Fe 3 C, together with literature data on the melting point of diamond and eutectic point of the system Fe-Fe 3 C/Fe 7 C 3 under high pressures, we established a self-consistent thermodynamic model for high-pressure melting of the system Fe-C including the mixing parameters for liquids. The results show that mixing of Fe and C liquids is negatively nonideal from 1 bar to the pressure at the center of the Earth. The departure from ideal mixing becomes progressively larger with increasing pressure, which leads to greatly stabilized liquids under core pressures. The modeled carbon content in eutectic melts under core pressures is 3.3–4.4 wt%. From the Gibbs free energy, we derived an internally consistent parameters for Fe-C outer cores which included the crystallizing points at their bottoms, isentropic thermal profiles, and densities and longitudinal seismic wave speeds (Vp). While the addition of carbon in excess of the eutectic melt composition effectively reduces the density of iron liquid, the Vp of iron liquid is not greatly changed. Therefore, the low density and high Vp of PREM relative to pure iron cannot be reconciled by an Fe-C liquid. Therefore, the Earth's core cannot be approximated by the system Fe-C and should include another light element.

58 GEOSCIENCES↗

DOE OSTI2024

Observation of χ c 0 → Σ + Σ ¯ − η and evidence for χ c 1 , 2 → Σ + Σ ¯ − η

Using ( 27.12 ± 0.14 ) × 10 8 ψ ( 3686 ) events collected with the BESIII detector, the decay χ c 0 → Σ + Σ ¯ − η is observed for the first time with a signal significance of 7.0 σ , and evidence for χ c 1 → Σ + Σ ¯ − η and χ c 2 → Σ + Σ ¯ − η is found with signal significances of 4.3 σ and 4.6 σ , respectively. The branching fractions are determined to be B ( χ c 0 → Σ + Σ ¯ − η ) = ( 1.26 ± 0.20 ± 0.13 ) × 10 − 4 , B ( χ c 1 → Σ + Σ ¯ − η ) = ( 5.10 ± 1.21 ± 0.67 ) × 10 − 5 , and B ( χ c 2 → Σ + Σ ¯ − η ) = ( 5.46 ± 1.18 ± 0.50 ) × 10 − 5 , where the first uncertainties are statistical, and the second ones are systematic. Published by the American Physical Society 2024

Ablikim, M.↗

DOE OSTI2025

Search for e + e − → φ χ c 0 and φ η c 2 ( 1 D ) at center-of-mass energies from 4.47 to 4.95 GeV

Utilizing a dataset of 6.7 fb − 1 from electron-positron collisions recorded by the BESIII detector at the BEPCII storage ring, a search is conducted for the processes e + e − → ϕ χ c 0 and ϕ η c 2 ( 1 D ) across center-of-mass energies from 4.47 to 4.95 GeV. In the absence of any significant signals, upper limits are set. These include limits on the dressed cross sections for e + e − → ϕ χ c 0 , as well as the product of the dressed cross section for e + e − → ϕ η c 2 ( 1 D ) and a sum of five branching fractions. Furthermore, the product of the electronic width of Y ( 4660 ) and the branching fraction of the Y ( 4660 ) → ϕ χ c 0 , denoted as Γ e + e − Y ( 4660 ) B Y ( 4660 ) → ϕ χ c 0 , is determined to be < 0.35 eV at the 90% confidence level. Published by the American Physical Society 2025

Ablikim, M.↗

DOE OSTI2024

A DFT Comparison of C–C Reductive Coupling from Terminal Cyanido and Cyaphido Complexes of Nickel

The density functional theory study of the thermal C–C reductive coupling from terminal cyanido and hypothetical cyaphido complexes of [Ni(dmpe)] (dmpe = 1,2-bis(dimethylphosphino)ethane) revealed the key reaction intermediate in the reductive C–CP coupling being a σ-CC complex unlike an η 2 -aryl complex in the Ni C–CN system, as already observed in our previous studies. The reaction in THF is endothermic by 4.9 kcal/mol for cyanido with a 32.0 kcal/mol activation barrier and exothermic by 28.5 kcal/mol for cyaphido with an 11.3 kcal/mol activation barrier. To compare our results with the existing experimental data, we chose mesityl as the aryl group and also studied the CP reaction with [Pt(dmpe)] and [Pt(dmpm)] (dmpe = 1,2-bis(dimethylphosphino)methane) fragments. Our findings are consistent with the thermodynamically uphill photolytic C–CP bond activation in phosphaalkynes with Pt and a faster thermal back-reaction with [Pt(dmpe)] compared to that of [Pt(dmpm)]. Furthermore, based on the natural population analysis, when the polarity of the C–C bond is inverted, the sign of ΔG° is also inverted.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Directed Gas-Phase Formation of The Propargyl Family of Resonance-Stabilized Radicals in The Reactions of Ground-State Carbon Atoms (C; 3 P j ) with Butene Isomers (C 4 H 8 ): Dimethylpropargyl and Ethylpropargyl

The propargyl radical (C 3 H 3 ) is the simplest resonance-stabilized free radical (RSFR), but how does stepwise methyl substitution in the alkene reactant affect its dynamics of their formation? We report a crossed molecular beam study of the reactions of atomic carbon (C, 3 P j ) with four butene isomers (C 4 H 8 ) under single collision conditions at a collision energy of 28 ± 2 kJ mol −1 . Barrierless addition of atomic carbon to the alkene C=C bond triggers ring opening to triplet substituted allenes—a de facto insertion mechanism—followed by unimolecular decomposition via atomic hydrogen (H), methyl (CH 3 ) or ethyl (C 2 H 5 ) loss, yielding a family of propargyl‑type RSFRs. RRKM calculations reveal that the branching ratios are highly sensitive to the alkene structure. While the methyl loss channel, affording 1‑methylpropargyl, dominates for 2 butenes (80–90%), the predicted hydrogen atom loss channel (≈10%) leading to 1,3 dimethylpropargyl is identified in the experiment by comparison with theoretical energetics. For isobutene, a near‑equal competition is seen, with the reaction producing 3‑methylpropargyl (≈50%) and 1,1‑dimethylpropargyl (≈40%), along with 2‑vinylallyl (≈5%), whose formation is supported by the experimental data. Most notably, the reaction with 1 butene uniquely favors an enthalpically driven hydrogen shift, eventually producing 1 vinylallyl (≈38%), which is assigned based on the excellent agreement between the measured and calculated reaction exothermicity. Rapid entropically favored fragmentation channels yield ≈40% of propargyl type species (propargyl, 1- and 3-ethylpropargyls), slightly outcompeting the allyl type product. Furthermore, these results establish a systematic progression from C 2 H 4 to C 4 H 8 , where the increasing alkyl substitution unlocks new fragmentation channels, providing a versatile gas phase route to alkylated RSFRs—key intermediates in the growth of methylated and ethylated PAHs and aliphatic chains in combustion and cold interstellar environments (molecular clouds).

Alkyls↗

DOE OSTI2025

Machine Learning-Accelerated First-Principles Molecular Dynamics Reveals C–C Coupling Mechanisms toward Ethylene on Cu(100)

Here, the Cu(100) termination has been identified as the most effective facet for converting CO and CO 2 into ethylene. To enhance both the activity and selectivity of ethylene production, we perform machine-learning-accelerated, first-principles molecular dynamics simulations at 298 K in an explicit solvent at pH 7 to elucidate the C–C coupling mechanism─the critical reaction step in forming C 2+ products. Among the six potential C–C coupling pathways, the most feasible are CO* dimerization and CO – CHO* and CHO* – CHO* couplings. Using the computational hydrogen electrode method, we demonstrate that all three pathways are equally accessible at −0.6 V vs RHE. At a potential below −1.0 V vs RHE, the thermodynamic barriers for the CO – CHO* and CHO* – CHO* pathways become negligible. Our computational findings explain the experimental observations, particularly the absence of C 2+ products above −0.4 V vs RHE and the peaks in ethylene production near −0.6 and −1.0 V vs RHE. Since CHO* acts as a key intermediate common to both C–C coupling and CH 4 formation, we propose that suppressing CHO* hydrogenation would inhibit CH 4 pathways, thereby maximizing ethylene selectivity.

CO2 reduction↗

DOE OSTI2024

Search for h c → π + π − J / ψ via ψ ( 3686 ) → π 0 h c

Using ( 2712.4 ± 14.3 ) × 10 6 ψ ( 3686 ) events collected with the BESIII detector operating at the BEPCII collider, we search for the hadronic transition h c → π + π − J / ψ via ψ ( 3686 ) → π 0 h c . No significant signal is observed. We set the most stringent upper limits to date on the branching fractions B ( ψ ( 3686 ) → π 0 h c ) × B ( h c → π + π − J / ψ ) and B ( h c → π + π − J / ψ ) at the 90% confidence level, which are determined to be 6.7 × 10 − 7 and 9.4 × 10 − 4 , respectively. Published by the American Physical Society 2024

Ablikim, M.↗

DOE OSTI2026

Insights into Nonelectroactive C–C Bond Formation on Cu(100) during Electrochemical CO 2 Reduction from Multiconfigurational Wavefunction Theory

Carbon–carbon (C–C) bond formation is necessary for hydrocarbon (and oxygenate) synthesis beyond methane (and formate/formic acid) during electrochemical CO and CO 2 reduction (ECOR and ECO 2 R). Cu has notable ability to form hydrocarbons compared to other pure metals. In particular, the (100) facet of face-centered cubic Cu forms ethylene competitively with H 2 and methane during both ECOR and ECO 2 R. Past simulations based on density functional theory (DFT) with standard exchange-correlation functional approximations predict fast nonelectroactive C–C bond formation channels involving adsorbed (*) CO together with another *CO, formyl (*CHO), or hydroxymethylidyne (*COH), forming OC*–*CO, OC*–CHO*, and OC*–*COH, respectively. Such simulations support the prevailing hypothesis that emergence of C 2 products is kinetically determined at the early stages of the reduction chemistry. Here we show, via simulations with more accurate many-body, i.e., “correlated”, wavefunction theory (enabled by an embedding scheme), that the coupling of *CO with a *CO or a *COH (previously predicted at the same level of theory to kinetically dominate over *CHO as the one-electron reduction product of *CO) is highly activated (kinetically impeded), with free energy barriers >1 eV, in contradiction to previous DFT-based simulations. Intriguingly, we find that the coupling of two adjacent *COHs incurs only a small barrier (<0.3 eV) and is exoergic (< –1 eV); however, given the predicted low surface mobility of *COH, the emergence of HOC*–*COH is also improbable, at least at low *COH coverages. We therefore conclude that it is highly unlikely for *CO to participate in nonelectroactive C–C bond formation on pristine Cu(100), contrary to conventional wisdom, and that the energetically favorable *COH dimerization may occur only after substantial buildup of *COH on the surface.

adsorption↗

DOE OSTI2025

Controlling Selective C–O and C–H Bond Scission of Methanol by Supporting Pt on TiN and Mo 2 N Model Surfaces and Powder Catalysts

Transition metal nitrides (TMNs) have been explored as effective supports for Pt due to their Pt-like electronic properties. However, there is a lack of fundamental understanding regarding the behavior of Pt on different TMNs (Pt/TMN). Herein two TMNs, Mo 2 N and TiN, were modified with Pt and compared using methanol decomposition as a probe reaction via both ultrahigh vacuum (UHV) studies on thin films and ambient-pressure batch reactor studies of powder catalysts. Temperature-programmed desorption (TPD) and high-resolution electron energy loss spectroscopy (HREELS) measurements were conducted under UHV conditions with Mo 2 N and TiN thin films. Mo 2 N was shown to favor C–H bond scission to form CO with a 56.2% selectivity, while TiN favored C–O bond scission to form CH 4 with a 74.5% selectivity. The addition of 0.9 monolayers (MLs) of Pt increased C–H bond scission selectivity to 89.7% and 49.2% for Mo 2 N and TiN respectively. Density functional theory (DFT) calculations on model surfaces revealed that the binding energy of O (BE *O ) was significantly reduced on Pt/TMNs, from −4.02 eV on Mo 2 N to −1.31 eV on Pt/Mo 2 N and −4.74 eV on TiN to −1.37 eV on Pt/TiN. As a result, C–O bond scission pathways were suppressed, leading to the preferential C–H bond scission that was observed experimentally. The C–O and C–H bond scission trends observed on thin films were then extended to powder catalysts, which demonstrated similar trends toward methanol decomposition. In conclusion, results from the current study establish that by combining UHV studies and DFT calculations over model surfaces, one can effectively predict the catalytic behavior of realistic TMN powder catalysts.

08 HYDROGEN↗

DOE OSTI2024

Rare Earth Carbide (Nd-C and Ce-C) Synthesis and Characterization to Inform Phase Equilibrium in Advanced Nuclear Fuels

As advances are being made regarding the performance of nuclear fuels, uranium carbides, and composites, such as (U,Zr)C and UO2 + UCx, have recently gained significant interest for deployment in nuclear space propulsion and high temperature gas-cooled reactors, respectively. However, the phase equilibria of several fission products in carbide systems remain unknown and may impact the overall fuel performance, specifically for particle nuclear fuels that are designed for commercial nuclear energy. Furthermore, comprehensive thermodynamic data on Rare Earth (RE) carbides, such as the Nd-C and Ce-C binary systems, remain limited. Presented in this study are the synthesis methods and characterizations of several Nd-C and Ce-C compositions. The findings from this research provide insights on the stability of RE-C binaries that form in irradiated nuclear fuels and address a critical knowledge gap in the current state of thermodynamics for two key RE-C systems.

Cavazos, Steven J. (ORCID:0009000130329363)↗