Experimental Spectra Research Articles

From the few main colors to their spectra: discussion on robustness or mutability of a material’s color

The present work intends to bring a new approach to the creation of target colorations in pigment research and development. Rather than proposing a “chemist's” approach, i.e. based on knowledge of the accessible energy levels of the electrons in matter whose transfer will produce absorption phenomena, we propose here, “without any compositional guide”, to establish the spectra corresponding to the 6 main colors (red-green-blue-cyan-magenta-yellow): the created spectra for the modeling are created without trying to correspond to any specific composition. Hence, we propose herein a “process” which can be directly transferred to experimental spectra associated with experimental compounds, whatever their nature: organic or inorganic, metallic, semi-conducting or insulating, etc. Since “out of all compositional guide” does not mean “unrealistic”, we have first shown that inorganic pigments, which are made up of absorption phenomena associated with the three main types of electronic transfer, can be robustly simulated in absorbance space by a linear combination of Gaussian functions. Briefly, this work led us to show several interesting conclusions in successive stages: • A single phenomenon can already create yellow, magenta, and blue colors with very good agreement, • All colors can be created with two-Gaussian spectra, • Very different spectra can lead to the same coloration (metamerism, which is already largely documented in literature). We showed that these “metameric” spectra then have properties of robustness (maintenance of coloration) for a change of the illuminant or a shift in the energy position of the absorption bands, which can be highly variable. Some colorations are intrinsically more robust than others to these environmental changes.

Structure and dynamic viscosity of CaO–SiO2 and CaO–SiO2–B2O3 model slag systems

Correlation dependencies between the dynamic viscosity of slag and its structural parameters were studied to determine an optimal basicity of silicon smelting slag under the addition of boron oxide to eliminate slagging of the bottom of ore-smelting furnaces. Experimental studies were conducted on CaO–SiO2 and CaO– SiO2–B2O3 model slags obtained at 1600°С. Raman spectroscopic analysis was carried out using a Horiba JobinYvon HR800UV analyzer (France). Theoretical calculations of slag viscosity were performed using Urbain and Mills models. During the experiments, the key structural parameters of slag systems varied within the following limits: the experimental Raman spectrum deconvolution function from 1.41 to 2.45 and optical basicity from 0.58 to 0.68. The obtained experimental and theoretical data were related by mathematical dependencies. It was found that the dynamic viscosity of slag can be promptly determined by Raman spectroscopy on the basis of mathematical models. The dependence obtained shows that slag viscosity decreases upon an increase in the number of bridging oxygen atoms in the silicate anion structure. Notably, this decrease in slag viscosity is observed up to the value of the experimental Raman spectrum deconvolution function of ~1.55-1.60 or slag optical basicity of 0.60–0.62. When B2O3 is added, the viscosity undergoes a further decrease. In practice, for CaO–SiO2 slag systems, the use of boroncontaining flux as a liquefying agent is reasonable at CaO/SiO2 = 0.61–0.63 while maintaining the content of B2O3 in the slag at a level of 1%. The two models (classical and modified) proposed by Urbain were established to be more suitable for theoretical calculation of viscosity in CaO–SiO2 and CaO–SiO2–B2O3 systems. Mills’ model is not suitable for these purposes, since the correlation coefficients in the corresponding mathematical model are not sufficiently large. Further research in this direction is required in order to establish appropriate dependencies of slag viscosity on its structural parameters at different temperatures.

Repairing Noise-Contaminated Low-Frequency Vibrational Spectra with an Attention U-Net.

Low-frequency vibrational modes in infrared (IR) and Raman spectra, often termed molecular fingerprints, are sensitive probes of subtle structural changes and chemical interactions. However, their inherent weakness and susceptibility to environmental interference make them challenging to detect and analyze. To tackle this issue, we developed a deep learning denoising protocol based on an attention-enhanced U-net architecture. This model leverages the inherent correlations between high- and low-frequency vibrational modes within a molecule, effectively reconstructing low-frequency spectral features from their high-frequency counterparts. We demonstrate the effectiveness of this method by recovering low-frequency signals of trans-1,2-bis(4-pyridyl)ethylene (BPE) adsorbed on an Ag surface, a representative system for surface enhancement Raman spectroscopy (SERS). Notably, the trained model exhibits promising transferability to SERS spectra acquired under different surface and external field conditions. Furthermore, we applied this method to experimental IR and Raman spectra of BPE, achieving high-quality, low-frequency spectral recovery.

Octave-spanning supercontinuum coherent soft x-ray for producing a single-cycle soft x-ray pulse.

This study demonstrates the potential to generate a soft x-ray single-cycle attosecond pulse using a single-cycle mid-infrared pulse from advanced dual-chirped optical parametric amplification (DC-OPA). A super continuum high harmonic (HH) spectrum was generated in argon (80-160 eV) and neon (150-270 eV). The experimental spectra reasonably agree with those calculated by the strong-field approximation model and Maxwell's equations. In addition, simulation results indicate that the dispersion of HHs in argon can be compensated using a 207-nm Zr filter to obtain 40 as (Fourier transform limited (FTL)) pulses (1.1 cycles at 118 eV). For neon, a 278-nm Sn filter can compensate for the dispersion of HH and create 23 as FTL pulses (1.1 cycles at 206 eV). This soft x-ray single-cycle attosecond pulse is expected to be highly valuable for ultrafast science and applications in quantum information science.

First Principles Unveiling Equilibrium Shapes for Understanding Morphological Growth Mechanisms in Alumina Polymorphs

Understanding the morphological evolution of crystals is crucial for industrial applications and surface engineering. This study employs a multifaceted analytical approach to comprehensively analyze gibbsite, boehmite, η, γ, δ, θ, κ, and α-Al2O3. Density Functional Theory (DFT) surface energy calculations provide essential viewpoints into facet exposure and stability, enriching our comprehension of growth patterns. Using the Bravais–Friedel–Donnay–Harker (BFDH) method, a meticulous investigation into morphological properties reveals equilibrium shapes for each structure. Crucially, our models unveil the inaugural equilibrium shapes for structures previously undocumented in the literature (e.g., η, δ, θ, and κ-Al2O3). The study explores morphological growth process during phase transitions from gibbsite and boehmite to alpha alumina, emphasizing nucleation and dissolution preferences for specific facets. A grain analysis, considering bulk energy, surface area, and volume, designates α-Al2O3 as the most stable phase, offering valuable standpoints on thermodynamics and indicating a direct correlation between facet area and volume. Additionally, a comprehensive 3D surface energy mapping offers intricate visualization of facet interactions, providing valuable viewpoints into the complex relationships between surface energy, facet area, and interplanar distance. Comparisons of Fourier-transform infrared spectroscopy (FTIR) spectra, exclusively within the 200–400 cm-1 range, underscore close agreement between theoretical and experimental spectra, consistent with the expected reduction in specific surface area during polymorphic transformation.

DFT and TD-DFT studies to elucidate the configurational isomers of ferric aerobactin, ferric petrobactin, and their ferric photoproducts.

Iron-chelating siderophores such as aerobactin and petrobactin are produced by marine bacteria to sequester iron under low iron stress. Those that contain a citrate moiety undergo light-catalyzed ligand-to-metal charge transfer, inducing decarboxylation and formation of photoproducts. In this work, we employed density functional theory to obtain the optimized geometries and determine the relative energies and geometric parameters of different configurations of Fe(III)-coordinated aerobactin, petrobactin, and their photoproducts. Time-dependent density functional theory was then used to compute the UV-Vis absorption spectra of these species, and the comparison against experimental spectra further elucidated the structural configurations most likely to be adopted by these compounds. Frequency calculations provided Fe-O force constants on the same order as other siderophores. The relative energies and predicted spectra support the cis-cis C-fac configuration for ferric aerobactin and the cis-trans C-mer configuration for its photoproduct, while only mild support is found for specific configurations of the ferric petrobactin structures (meta-mer and meta-fac for the precursor, cis-cis para-fac for the photoproduct). The predicted ferric petrobactin spectra are found to be fairly insensitive to the configuration of the ferric complex.

An impedance spectroscopy study to unravel the effect of water on proton and oxygen transport in PEM fuel cells

A recent physics-based model for liquid and gaseous water transport in the cathode catalyst layer (CCL) is incorporated into our 1d ＋ 1d model for the PEM fuel cell impedance. The model includes parametric dependencies of the CCL oxygen diffusivity and proton conductivity on the liquid saturation. Fitting of the 1d ＋ 1d model to experimental impedance spectra of a PEM fuel cell reveals two intriguing effects. Contrary to common belief, the liquid water saturation in the CCL is nearly independent of cell current density due to the growing liquid pressure gradient that drives liquid water removal from the CCL. Further, the “dry” oxygen diffusivity of the catalyst layer increases with cell current density. Apparently, at small current density, electrochemical conversion proceeds primarily in narrow pores, where the Knudsen oxygen diffusivity is low. With growing current density, larger and better connected pores with higher oxygen diffusivity dominate in the current conversion, leading to increase in effective oxygen diffusivity observed in impedance spectroscopy data.

Beyond the random phase approximation (RPA): First principles calculation of the valence EELS spectrum for KBr including local field, quasiparticle, excitonic and spin orbit coupling effects

The low energy region (< 50 eV) of the electron energy loss spectrum (EELS) can contain a great deal of spectral detail associated with excitations of the valence electrons. Calculation of the spectra from first principles can assist with interpretation and the most widely used method is the random phase approximation (RPA), usually neglecting local field effects (LFE). For KBr this approach is insufficient due to the importance of quasiparticle and excitonic effects. Calculations including these multi-electron effects are shown to give much improved agreement with the experimental spectra, and the inclusion of spin-orbit coupling (SOC) reproduces the excitonic doublet just above band-edge onset. A review of the complex theory behind these methods is given along with practical guidance on performing these calculations.

Origin of the break in the cosmic-ray electron plus positron spectrum at ∼1 TeV

Recent measurements of the cosmic-ray electron plus positron spectrum in several experiments have confirmed the presence of a break at ∼1 TeV. The origin of the break is still not clearly understood. In this work, we explored different possibilities for the origin, which include an electron source spectrum with a broken power law, a power law with an exponential or super-exponential cutoff, and the absence of potential nearby cosmic-ray sources. Based on the observed electron plus positron data from the DAMPE and the H.E.S.S experiments, and considering supernova remnants as the main sources of cosmic rays in the Galaxy, we find statistical evidence in favor of the scenario with a broken power-law source spectrum, with the best-fit source parameters obtained as Γ = 2.39 for the source spectral index, E0 ≈ 1.6 TeV for the break energy, and f = 1.59 × 1048 ergs for the amount of supernova kinetic energy injected into cosmic-ray electrons. This power-law break in the spectrum has been predicted for electrons confined inside supernova remnants after acceleration via diffusive shock acceleration process, and also indicated by the multi-wavelength study of supernova remnants. All of this evidence shows that the observed spectral break provides a strong indication of a direct link between cosmic-ray electrons and their sources. Our findings further show that electrons must undergo spectral changes while escaping the source region in order to reconcile the difference between the spectral index of electrons observed inside supernova remnants and that obtained from Galactic cosmic-ray propagation studies.

Growth and electronic structure of the nodal line semimetal in monolayer Cu2Si on Cu(111)

Cu2Si, a single-layer two-dimensional material with a honeycomb structure, has been proposed to have Dirac nodal line fermions. In this study, the synchrotron radiation X-ray photoelectron spectroscopy, ultraviolet photoelectron spectroscopy, and angle-resolved photoemission spectroscopy (SR-XPS, SR-UPS, and SR-ARPES) techniques were used to investigate the dynamic process of in situ deposition of single-layer Cu2Si on a Cu(111) crystal surface via molecular beam epitaxy (MBE). Cu2Si existed as a monolayer (ML) alloy, and there were competing mechanisms of distinct chemical states of silicon in different growth periods, according to a detailed examination of the experimental SR-XPS and SR-UPS spectra. Additionally, a weak interaction between the Cu2Si ML and Cu(111) was demonstrated via SR-ARPES and first-principles computations. The unique electronic structure of the Cu2Si ML was not destroyed by either this weak interaction or the disordered silicon produced on the surface during the growth process. The study of the Cu2Si growth kinetics provides a guarantee and a basis for the future exploration of the exotic properties of Cu2Si.

Diffusion and mobility measurements for propane gas with a nanodosimetric detector

For the operation of nanodosimetric detectors with propane gas, it is essential to know the gas properties at room temperature, such as drift velocity, ion mobility, longitudinal and transversal diffusion coefficients. For propane gas there is only limited experimental data available for the ion mobility and transverse diffusion coefficients. In this work, the drift velocities and ion mobilities for propane were obtained over the reduced electric field range E/N from 24 to 212 Td (1 Td = 10−17 Vcm2) based on arrival time measurements. The reduced ion mobility K0 for propane was determined to be (0.71±0.09) cm2/Vs. The longitudinal diffusion coefficients were determined from the widths of the experimental arrival time spectra and found to be NDL = (3.7 ± 0.5)⋅1019 1/ms in the low field limit below 30 Td.The results presented in this work extend the range of available experimental data for propane, as well as introduce first experimental measurements of the longitudinal diffusion coefficient of propane.

On the low-energy electromagnetic dipole modes in 151,153,155Sm Nuclei

The recently observed low-energy magnetic dipole (M1) and electric dipole (E1) excitations in deformed 151,153,155Sm are theoretically analysed. Rotational Invariant (RI-) and Translational-Galilean Invariant (TGI-) Quasiparticle Nuclear Model (QPNM) are used in the calculation of M1 and E1 properties, respectively. Both theories consider monopole pairing between nucleons, and the deformed Woods-Saxon potential is used as the mean-field potential. Pyatov's symmetry restoration procedure is applied in these models to eliminate the spurious modes from the intrinsic nuclear excitations. Model calculations show that although E1 transitions dominate the low-energy dipole spectra of 151,153,155Sm, many low-lying M1 transitions exist in these nuclei. It is shown that the most significant contribution to E1 and M1 excitation comes from ΔK=±1 transitions. The theory satisfactorily reproduces the gross features of low-lying dipole modes determined from the Oslo Method analysis of the experimental spectra.

Spectral Calibration of the Spectrometer on Board the Colombian FACSAT-2 Satellite Mission

This paper presents the results of the integration, commissioning, and in-orbit calibration of the ARGUS 2000 SWIR wavelength spectrometer onboard the Colombian FACSAT-2 satellite, Colombia’s first satellite used for the measurement of greenhouse gases (GHG). The satellite has been in orbit for approximately one year, gathering spectral signatures in order to characterize the data and perform calibration. The calibration represents a certain behavior following a second-order adjustment. For data analysis, retrieval algorithms have been developed to obtain synthetic spectra using the Genspect 1.2 software code. These synthetic spectra were obtained from the spectroscopic data associated with atmospheric gases (H2O, O2, CO, and CO2), which are stored in the HITRAN database. Attempting to achieve a more accurate simulation of the experimental spectrum, certain instrumental parameters have been incorporated into the synthetic spectrum, including the resolution of the spectrometer, the field of view (FOV) angle of observation, the limited quantum efficiency of detection, and the slit function. As a result, six slit functions were tested, with the Gaussian and the diffraction functions proving to be the most effective. Finally, a profile of Total Carbon Column Observing Network (TCCON) concentrations was used for comparison with a spectral signature acquired by FACSAT-2, resulting in a close match between the synthetic spectrum and the measured spectrum.

Extending the functional form of the methane PES in redundant coordinates for highly excited vibrational energy levels calculation

Potential energy surfaces (PES) of methanewhich are constructed using ten symmetrised combinations of four bond length and six interbond angles are referred to as (10S) PESs At high energy ranges, it was found that (10S) PESs permitted improving by factor of five the fit quality of ab initio electronic energies of methane versus standard nine symmetric coordinates (9S) PES representations both in internal, orthogonal or normal-mode coordinates. We extend predictions of vibrational band origins to spectral range above 10000 cm−1 to help future analyses of experimental spectra. Accuracy at high energies is increased without notable deterioration at low-E levels (rms deviation of 0.26 cm−1). Based on a comparison between various variants of (10S) PESs we expect that new theoretical band origins should have accuracy not worse than 1–3 cm−1 up to 13400 cm−1.

Analysis of solar absorption, degradation mechanism and thermal stability in air environments for SS/TiB2/Al2O3 spectrally selective absorber coating

The quest for high solar-thermal conversion efficiency and thermal stability is a significant challenge in the development of high-efficiency spectrally selectivity absorber coatings. A key aspect of this challenge is the creation of air-stabilized coatings, particularly crucial for scenarios involving unexpected vacuum loss or applications of concentrating solar power systems in air environments. In our study, TiB2 films own excellent spectral selectivity and thermal stability at air environment. In pursuit of revealing the absorption mechanism of the coating, the optical constants, absoption and transmission of the single TiB2 layer were measured. The result of analysis display that the TiB2 layer contribute the bulk of the sunlight absorption. Reflectance spectra of the SS/TiB2/Al2O3 coating was succeeding simulated by CODE software with the optical constant to fit the experimental spectra, which confirms the results obtained by spectroscopic ellipsometry. The solar-thermal conversion efficiency of the as-deposited coating could reach 88.9 % of 100 suns at 500 °C. After annealing at 300–500 °C, the absorbance and emittance of the coating change slightly. But after annealing at 600 °C, the changing surface morphology, increasing surface roughness, and oxidation reaction of TiB2 resulted in a decrease in the optical performance of the coating.

Predicting Collision-Induced-Dissociation Tandem Mass Spectra (CID-MS/MS) Using Ab Initio Molecular Dynamics.

Compound identification is at the center of metabolomics, usually by comparing experimental mass spectra against library spectra. However, most compounds are not commercially available to generate library spectra. Hence, for such compounds, MS/MS spectra need to be predicted. Machine learning and heuristic models have largely failed except for lipids. Here, quantum chemistry software can be used to predict mass spectra. However, quantum chemistry predictions for collision induced dissociation (CID) mass spectra in LC-MS/MS are rare. We present the CIDMD (Collision-Induced Dissociation via Molecular Dynamics) framework to model CID-based MS/MS spectra. It uses first-principles molecular dynamics (MD) to simulate the physical process of molecular collisions in CID tandem mass spectrometry. First, molecular ions are constructed at specific protonation sites. Using density functional theory, these protonated ions are targeted by argon collider gas atoms at user-specified velocities. Subsequent bond breakages are simulated over time for at least 1,000 fs. Each simulation is repeated multiple times from various collisional directions. Fragmentations are accumulated over those repeated collisions to generate CIDMD in silico mass spectra. Twelve small metabolites (<205 Da) were selected to test the accuracy of this framework in comparison to experimental MS/MS spectra. When testing different protomers, collider velocities, number of simulations, simulation time and impact factor b cutoffs, we yielded 261 predicted mass spectra. These in silico spectra resulted in entropy similarity scores of an average 624 ± 189 for all 261 spectra compared to their corresponding experimental spectra, which improved to 828 ± 77 when using optimal parameters of the most probable protomers for 12 molecules. With increasing molecular mass, higher velocities achieved better results. Similarly, different protomers showed large differences in fragmentation; hence, with increasing numbers of protomers and tautomers, the average CIDMD prediction accuracy decreased. Mechanistic details showed that specific fragment ions can be produced from different protomers via multiple fragmentation pathways. We propose that CIDMD is a suitable tool to predict mass spectra of small metabolites like produced by the gut microbiome.

Synergetic experimental and theoretical investigation of molecular structure – Optical properties relationships of anthrazoline-based polymeric chains

The photoluminescence and UV–Vis absorption spectra of copolyamides containing 1,9-anthrazoline with para- and meta-[(substituted carbonyl)amino]phenyl-1-ene moieties in a polymer backbone were studied by a combination of experimental and theoretical approaches. The investigation was accomplished through time-dependent density functional theory electronic structure calculations of small-molecule models mimicking a polymer chain. Theoretical absorption and luminescence spectra of ten atomistic models were compared with corresponding experimental data, and the optical properties of two new luminescent molecules with bromine auxochrome were predicted. An analysis of the optical properties demonstrate an identical effect of the type and position of a substituent on the spectra for para- and meta-[(substituted carbonyl)amino]phenyl-1-ene moieties. It was found that the absorption and luminescence spectra of theoretical para-models demonstrate red shifts relative to the corresponding meta-ones. The same phenomenon was observed in experimental spectra of low-molecular-mass compounds and corresponding copolyamides in solution and bulk. Unique optical properties allow anthrazoline-based polymer compounds to be used in numerous advanced optoelectronic applications with desired optical and electronic characteristics.

Mass Spectral Feature Analysis of Ubiquitylated Peptides Provides Insights into Probing the Dark Ubiquitylome.

Ubiquitylation is a structurally and functionally diverse post-translational modification that involves the covalent attachment of the small protein ubiquitin to other protein substrates. Trypsin-based proteomics is the most common approach for globally identifying ubiquitylation sites. However, we estimate that such methods are unable to detect ∼40% of ubiquitylation sites in the human proteome, i.e., "the dark ubiquitylome", including many important for human health and disease. In this meta-analysis of three large ubiquitylomic data sets, we performed a series of bioinformatic analyses to assess experimental features that could aid in uniquely identifying site-specific ubiquitylation events. Spectral predictions from Prosit were compared to experimental spectra of tryptic ubiquitylated peptides, revealing previously uncharacterized fragmentation of the diGly scar. Analysis of the LysC-derived ubiquitylated peptides reveals systematic, multidimensional peptide fragmentation, including diagnostic b-ions from fragmentation of the LysC ubiquitin scar. Comprehensively, these findings provide diagnostic spectral signatures of modification events that could be applied to new analysis methods for nontryptic ubiquitylomics.

Integrating strategy to investigate the formation and stabilization mechanisms of Curcumin-Cyclodextrin inclusion complexes: experimental characterizations and multi-scale computational simulations.

The Cyclodextrin (CD) encapsulation technology can significantly enhance the water solubility of Curcumin (CUR) and effectively protect it against chemical degradations. In the current study, a combination of experimental and multi-scale computational approaches was used to investigate the binding mechanism between CUR and β-CDs (β-CD, 2-HP-β-CD, Me-β-CD, and DM-β-CD). Phase solubility studies showed that β-CDs exhibited a strong binding affinity with CUR and significantly enhanced its solubility. SEM, PXRD, DSC, and TG analysis confirmed the formation of inclusion complexes, resulting in the transition of CUR from crystalline to an amorphous state. FTIR, 1H, and 13CNMR spectra deduced that CUR may have multiple binding conformations with β-CDs. The rationality of molecular dynamics simulation systems was confirmed by comparing the simulated IR spectrum from quantum mechanics with the experimental IR spectrum. MM-PBSA and umbrella sampling simulation calculated the binding free energy of the CUR/CD inclusion complexes, ranking Me-β-CD > DM-β-CD > 2-HP-β-CD > β-CD, and clarified that van der Waals interaction played a major role in stabilizing the inclusion complexes. RDF analysis confirmed that the release of high-energy water molecules drove the formation of the CUR/CD inclusion complex, and the β-CD substituents affected their exterior hydration layer. Additionally, principal component analysis (PCA) and non-covalent interaction analysis revealed three CUR/CD binding modes: bead-on-string, terminal insertion, and V-shaped-folding. The research strategy adopted here can serve as a paradigm for investigating the encapsulation mechanism of poorly soluble drugs with CDs.

Intermolecular Bending States and Tunneling Splittings of Water Trimer from Rigorous 9D Quantum Calculations: I. Methodology, Energy Levels, and Low-Frequency Spectrum.

We present the computational methodology that enables the first rigorous nine-dimensional (9D) quantum calculations of the intermolecular bending states of the water trimer, as well as its low-frequency spectrum for direct comparison with experiment. The water monomers, treated as rigid, have their centers of mass (cm's) at the corners of an equilateral triangle, and the intermonomer cm-to-cm distance is set to a value slightly larger than that in the equilibrium geometry of the trimer. The remaining nine strongly coupled large-amplitude bending (angular) degrees of freedom (DOFs) enter the 9D bend Hamiltonian of the three coupled 3D rigid-water hindered rotors. Its 9D eigenstates encompass excited librational vibrations of the trimer, as well as their torsional and bifurcation tunneling splittings, which have been the subject of much interest. The calculations of these eigenstates are extremely demanding, and a sophisticated computational scheme is developed that exploits the molecular symmetry group of the water trimer, G48, in order to make them feasible in a reasonable amount of time. The spectrum of the low-frequency vibrations of the water trimer simulated using the eigenstates of the 9D bend Hamiltonian agrees remarkably well with the experimentally observed far-infrared (FIR) spectrum of the trimer in helium nanodroplets over the entire frequency range of the measurements from 70 to 620 cm-1. This shows that most peaks in the experimental FIR spectrum are associated with the intermolecular bending vibrations of the trimer. Moreover, the ground-state torsional tunneling splittings from the present 9D calculations are in excellent agreement with the spectroscopic data. These results demonstrate the high quality of the ab initio 2 + 3-body PES employed for the DOFs included in the bound-state calculations.