Molecular States Research Articles

A distinct metabolic and epigenetic state drives trained immunity in HSC-derived macrophages from autoimmune mice

Here, we investigate the contribution of long-term hematopoietic stem cells (HSCsLT) to trained immunity (TI) in the setting of chronic autoimmune disease. Using a mouse model of systemic lupus erythematosus (SLE), we show that bone marrow-derived macrophages (BMDMs) from autoimmune mice exhibit hallmark features of TI, including increased Mycobacterium avium killing and inflammatory cytokine production, which are mechanistically linked to increased glycolytic metabolism. We show that HSCs from autoimmune mice constitute a transplantable, long-term reservoir for macrophages that exhibit the functional properties of TI. However, these BMDMs exhibit reduced glycolytic activity and chromatin accessibility at metabolic genes while retaining elevated expression of TI-associated transcriptional regulators. Hence, HSC exposed to autoimmune inflammation can give rise to macrophages in which the functional and metabolic properties of TI are decoupled. Our data support a model in which TI is characterized by a spectrum of molecular and metabolic states driving augmented immune function.

Pentaquark molecular states with hidden bottom and double strangeness

We investigate the meson-baryon interaction in coupled channels with the quantum numbers of the pentaquarks Pbss\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$P_{bss}$$\\end{document} and Pbsss\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$P_{bsss}$$\\end{document}. The interaction is derived from an extension of the local hidden gauge approach to the heavy quark sector, which has demonstrated accurate results compared to experiments involving Ωb\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\Omega _{b}$$\\end{document}, Ξb\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\Xi _{b}$$\\end{document} states, and pentaquarks Pc\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$P_{c}$$\\end{document} and Pcs\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$P_{cs}$$\\end{document}. In our study, we identify several molecular states with small decay widths within the chosen set of coupled channels. The spin-parity (JP\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$J^P$$\\end{document}) of these states is as follows: JP=12-\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$J^P={\\frac{1}{2}}^-$$\\end{document} for pseudoscalar-baryon (12+\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$${\\frac{1}{2}}^+$$\\end{document}) coupled channels, JP=32-\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$J^P={\\frac{3}{2}}^-$$\\end{document} for pseudoscalar-baryon (32+\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$${\\frac{3}{2}}^+$$\\end{document}) coupled channels, JP=12-\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$J^P={\\frac{1}{2}}^-$$\\end{document} and 32-\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$${\\frac{3}{2}}^-$$\\end{document} for vector-baryon (12+\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$${\\frac{1}{2}}^+$$\\end{document}) coupled channels, and JP=12-\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$J^P={\\frac{1}{2}}^-$$\\end{document}, 32-\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$${\\frac{3}{2}}^-$$\\end{document}, 52-\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$${\\frac{5}{2}}^-$$\\end{document} for vector-baryon (32+\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$${\\frac{3}{2}}^+$$\\end{document}) coupled channels. We search for the poles of these states and evaluate their couplings to the different channels.

Hidden charm decays of Y(4626) in a Ds*+Ds1(2536)− molecular frame

In this work, we investigate the hidden charm decays properties of Y(4626), where Y(4626) is assigned as a S−wave Ds*+Ds1(2536)− molecular state with JPC=1−−. The partial widths of the processes Y(4626)→J/ψη, J/ψη′, ηcϕ, and χcJϕ,(J={0,1,2}) are estimated by employing the effective Lagrangian approach. The present estimations indicate that the partial widths of the J/ψη and J/ψη′ channels are of the order of 1 MeV, while the one of χc1ϕ is of the order of 0.1 MeV. Thus, we propose to further examine the molecular interpretation of Y(4626) by searching it in the cross sections for the e+e−→J/ψη(′) processes, which should be accessible by the BES III and Belle II. Published by the American Physical Society 2024

A proinflammatory stem cell niche drives myelofibrosis through a targetable galectin-1 axis.

Myeloproliferative neoplasms are stem cell-driven cancers associated with a large burden of morbidity and mortality. Most patients present with early-stage disease, but a substantial proportion progress to myelofibrosis or secondary leukemia, advanced cancers with a poor prognosis and high symptom burden. Currently, it remains difficult to predict progression, and therapies that reliably prevent or reverse fibrosis are lacking. A major bottleneck to the discovery of disease-modifying therapies has been an incomplete understanding of the interplay between perturbed cellular and molecular states. Several cell types have individually been implicated, but a comprehensive analysis of myelofibrotic bone marrow is lacking. We therefore mapped the cross-talk between bone marrow cell types in myelofibrotic bone marrow. We found that inflammation and fibrosis are orchestrated by a "quartet" of immune and stromal cell lineages, with basophils and mast cells creating a TNF signaling hub, communicating with megakaryocytes, mesenchymal stromal cells, and proinflammatory fibroblasts. We identified the β-galactoside-binding protein galectin-1 as a biomarker of progression to myelofibrosis and poor survival in multiple patient cohorts and as a promising therapeutic target, with reduced myeloproliferation and fibrosis in vitro and in vivo and improved survival after galectin-1 inhibition. In human bone marrow organoids, TNF increased galectin-1 expression, suggesting a feedback loop wherein the proinflammatory myeloproliferative neoplasm clone creates a self-reinforcing niche, fueling progression to advanced disease. This study provides a resource for studying hematopoietic cell-niche interactions, with relevance for cancer-associated inflammation and disorders of tissue fibrosis.

Gating Single-Molecule Fluorescence with Electrons.

Tip-enhanced photoluminescence (TEPL) measurements are performed with subnanometer spatial resolution on individual molecules decoupled from a metallic substrate by a thin NaCl layer. TEPL spectra reveal progressive fluorescence quenching with decreasing tip-molecule distance when electrons tunneling from the tip of a scanning tunneling microscope are injected at resonance with the molecular states. Rate equations based on a many-body model reveal that the luminescence quenching is due to a progressive population inversion between the ground neutral (S_{0}) and the ground charge (D_{0}^{-}) states of the molecule occurring when the current is raised. We demonstrate that the bias voltage and the lateral tip position can be used to gate the molecular emission. Our approach can be applied to any molecular system, providing unprecedented control over the fluorescence of a single molecule.

Crystallization‐correlated phase separation of polypropylene random copolymers

AbstractEthylene segments are incorporated into stereoregular propylene‐propylene‐propylene (PPP) homo‐sequences to create locally disordered ethylene‐propylene (EP) segments in polypropylene random copolymer (PPR) through a phase separation process, resulting in large quantities of spherical EP rubbery particles for improving impact toughness. However, the manipulation on size and distribution of these spherical EP rubbery phases remains insufficiently understood. In this study, the phase separation of PPR and the influence of crystallization on phase separation were investigated using rheological measurements and small‐angle x‐ray scattering (SAXS) methods. Combined with the isothermal crystallization method, phase separation was differentiated by the crystallization rate. The molecular chain states corresponding to different crystallization conditions were studied to interpret the varying rubbery particle sizes resulting from phase separation. The results showed that phase separation of EP segments from PPP is highly related to crystallization. Isothermal crystallization at temperatures ranging from 110 to 130°C leads to a high degree of phase separation due to the fast crystallization rate, as evidenced by the presence of small quantities of large pores in microscopic observations. This work provides insights into the phase separation of random copolymers and establishes correlations for manipulating the low‐temperature toughness of PPR.

Molecular states underlying neuronal cell type development and plasticity in the whisker cortex.

A single-nucleus transcriptomic atlas of the whisker somatosensory cortex (wS1) during early postnatal developmentDifferent neuronal subclasses in wS1 show distinct developmental gene expression changesThe composition of L2/3 glutamatergic neurons changes between the second and the third postnatal weekDevelopmental gene expression and cell type changes are conserved between wS1 and the primary visual cortex (V1)Unlike V1, these changes are not affected by prolonged sensory deprivationBrief whisker deprivation induces subclass-specific activity-dependent gene expression in a whisker column-specific fashion.

Exploring the Role of Excited States' Degeneracy on Vibronic Coupling with Atomic-Scale Optics.

Interactions between molecular electronic and vibrational states manifest themselves in a variety of forms and have a strong impact on molecular physics and chemistry. For example, the efficiency of energy transfer between organic molecules, ubiquitous in biological systems and in organic optoelectronics, is strongly influenced by vibronic coupling. Using an approach based on scanning tunneling microscope-induced luminescence (STML), we reveal vibronic interactions in optical spectra of a series of single phthalocyanine derivative molecules featuring degenerate or near-degenerate excited states. Based on detailed theoretical simulations, we disentangle spectroscopic signatures belonging to Franck-Condon and Herzberg-Teller vibronic progressions in tip-position-resolved STML spectra, and we directly map out the vibronic coupling between the close-lying excited states of the molecules.

Molecular characterization of oxidized organic nitrogen in the polluted urban atmosphere of Beijing

Oxidized organic nitrogen (OON) serves as a crucial link between volatile organic compounds (VOCs), nitrogen oxides, ozone, and secondary organic aerosol (SOA). However, the comprehension of the molecular composition, formation mechanism, and implications of OON remains limited, particularly in urban environments influenced heavily by anthropogenic emissions. This study presents the field measurements of OON conducted at an urban site in Beijing using chemical ionization mass spectrometry with nitrate as the reagent ion. The molecular characteristics, dominant species, and oxidation states of OON were investigated. Positive matrix factorization analysis disentangled the diverse OON into factors characterized by unique fingerprint features and formation pathways. A modified workflow was used to classify the majority of OON as terpene (3.0 %), isoprene (15.2 %), aliphatic (38.1 %, containing dinitrate), and aromatic (36.0 %, containing aromatic ring retaining) OON. This highlights the significant impact of anthropogenic sources and underscores the need for stringent controls on anthropogenic VOC emissions to mitigate OON formation. Volatility estimates further indicate that aromatic and aliphatic OON, with relatively low volatility, are expected to be the primary contributors to SOA formation by condensation or gas-particle partitioning in urban Beijing. In addition, hazy weather conditions may facilitate multi-generation reactions, leading to the production of large amounts of semi-volatile dinitrate OON and promoting its conversion to SOA.

Native mass spectrometry prescreening of G protein-coupled receptor complexes for cryo-EM structure determination.

G protein-coupled receptors (GPCRs) are essential transmembrane proteins playing key roles in human health and disease. Understanding their atomic-level molecular structure and conformational states is imperative for advancing drug development. Recent breakthroughs in single-particle cryogenic electron microscopy (cryo-EM) have propelled the structural biology of GPCRs into a new era. Nevertheless, the preparation of suitable GPCR samples and their complexes for cryo-EM analysis remains challenging due to their poor stability and highly dynamic nature. Here, we present our online buffer exchange-native MS method combined with Direct Mass Technology (OBE-nMS+DMT) which facilitates high-throughput analysis and guides sample preparation. We applied this method to optimize the GPR119-Gs complex sample prior to cryo-EM analysis, leading to a 3.51Å resolution structure from only 396 movies collected on a 200kV Glacios. This study suggests that the OBE-nMS+DMT method emerges as a powerful tool for prescreening sample conditions in cryo-EM studies of GPCRs and other membrane protein complexes.

Fluorination effects on photoisomerization dynamics of azobenzene

The photoisomerization dynamics of azobenzene (Azo-H) and its modulation by electron-withdrawing groups (EWGs) are important for designing photophysical applications, such as artificial muscles, liquid crystal displays, and solar thermal fuels. In this study, the electron-withdrawal kinetics of fluorination and the tailoring of the photoisomerization dynamics of azobenzene were explored using theoretical multiscale simulations. First-principle calculations provide insight into the mechanical aspects of photoisomerization, whereas molecular dynamics simulations offer a time-dependent perspective. Fluorinated azobenzene (Azo-F) exhibits superior photoisomerization responsiveness owing to changes in its molecular conformation and energy states induced by the EWG. These thermodynamic advantages were influenced by the stabilization of the molecular orbitals near the diazene groups. Despite the thermodynamic advantages of Azo-F, heavy fluorine atoms reduce the actuating force and work capacity owing to their increased inertia. This study provides a comprehensive understanding of photoisomerization kinetics modulated by the local fluorination of Azo-H.

Coarse-grained modeling of high-enthalpy air flows based on the updated vibrational state-to-state kinetics

The state-to-state (StS) model can accurately describe high-temperature thermochemical nonequilibrium flows. For the five-species air gas mixture, we develop a comprehensive database for the state-specific rate coefficients for temperatures 300–25 000 K in this paper. The database incorporates recent molecular dynamics simulations (based on the ab initio potential energy surfaces) in the literature, and theoretical methods, including the forced harmonic oscillator model and the Marrone–Treanor model, are employed to complement the rate coefficients that are unavailable from molecular dynamics calculations. The post-shock StS simulations using the present database agree with the experimental NO infrared radiation. Based on this updated StS kinetics database, we investigate the post-shock high-enthalpy air flows by employing both the StS and coarse-grained models (CGM). The CGM, which lumps molecular vibrational states into groups, shows results that align with the StS model, even utilizing only two groups for each molecule. However, the CGM-1G model, with only one group per molecule and belonging to the multi-temperature model (but uses StS kinetics), fails to reproduce the StS results. Analysis of vibrational energy source terms for different kinetic processes and fractions of vibrational groups reveals that the deficiency of the CGM-1G model stems from the overestimation of high-lying vibrational states, leading to higher dissociation rates and increased consumption of vibrational energy in dissociation. Furthermore, the presence of the Zeldovich-exchange processes indirectly facilitates energy transfer in N2 and O2, a phenomenon not observed in binary gas systems. These findings have important implications for developing the reduced-order model based on coarse-grained treatment.

Proteomic Characterization of 1000 Human and Murine Neutrophils Freshly Isolated From Blood and Sites of Sterile Inflammation

Neutrophils are indispensable for defense against pathogens. Injured tissue-infiltrated neutrophils can establish a niche of chronic inflammation and promote degeneration. Studies investigated transcriptome of single-infiltrated neutrophils which could misinterpret molecular states of these post mitotic cells. However, neutrophil proteome characterization has been challenging due to low harvests from affected tissues. Here, we present a workflow to obtain proteome of 1,000 murine and human tissue-infiltrated neutrophils. We generated spectral libraries containing ∼6,200 mouse and ∼5,300 human proteins from circulating neutrophils. 4,800 mouse and 3,400 human proteins were recovered from 1,000 cells with 102-108 copies/cell. Neutrophils from stroke-affected mouse brains adapted to the glucose-deprived environment with increased mitochondrial activity and ROS-production while cells invading inflamed human oral cavities increased phagocytosis and granule release. We provide an extensive protein repository for resting human and mouse neutrophils, identify proteins lost in low input samples, thus enabling the proteomic characterization of limited tissue infiltrated neutrophils.

Two-temperature thermochemical nonequilibrium model based on the coarse-grained treatment of molecular vibrational states.

Although the high-fidelity state-to-state (StS) model accurately describes high-temperature thermochemical nonequilibrium flows, its practical application is hindered by the prohibitively high computational cost. In this paper, we develop a reduced-order model that leverages the widelyused two-temperature (2T) framework and a coarse-grained treatment of molecular vibrational states to achieve accuracy comparable to the StS model while ensuring computational efficiency. We observe that the multigroup coarse-grained model (CGM), lumping vibrational energy levels into several groups, yields results close to the StS model for the high-temperature postshock oxygen flows, even using only two groups. However, theone-group CGM (CGM-1G), equivalent to the 2T model but using the StS kinetics, fails to approximate the StS results. Analysis of microscopic group properties reveals that the failure of the CGM-1G stems from the inability to capture the non-Boltzmann effects of mid-to-high vibrational levels, overestimating apparent dissociation rates and vibrational energy loss in the dissociation-dominated region. We then propose an analytical distribution function of vibrational groups by incorporating Treanor-like terms and an additional linear term (addressing the dissociation depletion of high-lying levels). Building upon this algebraic group distribution function and reconstructing vibrational levels within each group using the vibrational temperature, we develop a new 2T model called CG2T, which demonstrates accuracy much closer (than the CGM-1G) to the StS results for the postshock oxygen flows with varying degrees of thermochemical nonequilibrium. Moreover, a fullyconnected neural network is pretrained to substitute the module for the mass and vibrational energy source terms to enhance computational efficiency, achieving about 30-fold speedup in the CG2T model without sacrificing accuracy.

Exploring the molecular scenario of X(4160)

In this work, we investigate the decays of meson X(4160) in the molecular frame. By using an effective lagrangian approach, we calculate the widths of X(4160)→J/ψϕ\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$X(4160)\\rightarrow J/\\psi \\phi $$\\end{document}, D∗D¯∗\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$D^*\\bar{D}^*$$\\end{document}, D∗D¯\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$D^*\\bar{D}$$\\end{document} and DD¯\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$D\\bar{D}$$\\end{document} through the triangle loop mechanism in the molecular scenario. Based on the compositeness condition, the coupling between X(4160) and the Ds∗D¯s∗\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$D_s^*\\bar{D}_s^*$$\\end{document} molecular state is determined. The other coupling constants used are determined phenomenologically. The calculation of the decay widths shows that the D∗D¯∗\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$D^*\\bar{D}^*$$\\end{document} decay mode has a larger branching ratio. These predictions can be seen as a test for the charmonium assignment of X(4160).

Orientation-resolved attosecond photoionization delays in the N2O molecule

We present a thorough theoretical and experimental investigation of photoionization time delays in the N2O molecule. Our theory provides actual XUV+IR time-resolved photoelectron spectra as measured in real reconstruction of attosecond beating by interference of two-photon transitions (RABBIT) experiments. This requires not only accounting for the interaction between the XUV field and the neutral molecule, but also between the IR field and the ejected electron, which is only possible through explicit evaluation of a large number of dipole couplings between molecular electronic continuum states. To compare with the results of these calculations we have performed RABBIT experiments in which the ejected electron and the resulting ionic fragments are measured in coincidence, thus allowing us to obtain photoionization delays for a particular orientation of the molecule with respect to the polarization of the XUV and IR fields. We have found very good agreement between calculated and measured RABBIT spectra for both nondissociative and dissociative ionization channels. In particular, we unambiguously show a photoionization delay of about 60 as in the vicinity of a well-known shape resonance of N2O in the nondissociative ionization channel. More importantly, we show a dramatic effect of the IR field in the orientation-resolved ionization delays in the whole photon energy range investigated in this paper (18–40 eV), even at the level of ionization delays (i.e., delays referred to an internal reference delay) where the effect of the IR field is generally assumed to cancel out. Finally, we explicitly show that the problem of spectral congestion inherent to most molecular systems, which usually prevents extraction of photoionization delays, is substantially alleviated by resolving the molecular orientation or, ideally, by resolving both the molecular orientation and the electron emission angle, where access to perfectly isolated ionization channels is possible at specific angles. Published by the American Physical Society 2024

Accurate determination of excitation energy: An equation-of-motion approach over a bi-exponential coupled cluster theory.

The calculation of molecular excited states is critically important to decipher a plethora of molecular properties. In this paper, we develop an equation of motion formalism on top of a bi-exponentially parameterized ground state wavefunction toward the determination of excited states. While the ground state bi-exponential parameterization ensures an accurate description of the wavefunction through the inclusion of high-rank correlation effects, the excited state is parameterized by a novel linear response operator with an effective excitation rank beyond two. To treat the ground and excited states in the same footings, in addition to the conventional one- and two-body response operators, we introduced certain two-body "generalized" response operators with an effective excitation rank of one. We introduce a projective formulation for determining the perturbed amplitudes for the set of "generalized" operators. Our formulation entails a significantly small number of unknown parameters and is shown to be highly accurate compared to allied methods for several difficult chemical systems.

Dynamical study of $T_{ss}$ systems at a chiral quark model

Abstract Since the discovery of $T_{cc}$ by LHCb, there has been considerable interest in $T_{cc}$ and its heavy-flavor partners. However, the study of its strange partner $T_{ss}$ has been largely overlooked. Within the framework of the chiral quark model, we conducted a systematic study of the bound states of $T_{ss}$ utilizing the Gaussian Expansion Method. Considering all physical channels with $01^{+}$, including molecular and diquark structures. Our calculations revealed that upon considering the coupling between diquarks and molecular states, we identified a deep bound state with a bounding energy of 60 MeV, primarily composed of $K K^{*}$. Using the $^3P_0$ model, we calculated the decay width of $K^{*}$ within the $KK^{*}$ bound state, which is approximated as the decay width of the bound state in the $T_{ss}$ system. The results indicate that due to the effect of binding energy, the decay width of $K^{*}$ in $KK^{*}$ is approximately $3$ MeV smaller than that of $K^{*}$ in vacuum. Additionally, resonance state calculations were performed. Utilizing the real-scaling method, we searched for possible resonance states in the $T_{ss}$ sysytem. Due to the strong attraction in the $[K^{*}]_8[K^{*}]_8$ configuration, four resonance states were found in the vicinity of $2.2$-$2.8$ GeV, predominantly featuring hidden-color structures, and their decay widths are all less than $10$ MeV. We strongly recommend experimental efforts to search for the resonance states in the $T_{ss}$ system predicted by our calculations.

Energy spectra with the Dirac equation of the q-deformed generalized Pöschl-Teller potential via the Feynman approach for .

The diatomic molecules of potassium is widely used in industrial chemicals and alternative energy. Besides that, is very useful for researching molecular interactions and energy states, especially in the context of quantum chemistry and spectroscopy. In the present work, a newly proposed diatomic potential model within relativistic and non-relativistic quantum mechanics has been considered, to obtain corresponding energy eigenvalues and related normalized eigenfunctions. The Dirac equation has been solved for an arbitrary spin-orbit quantum number using the path integral technique with the -deformed generalized Pöschl-Teller potential . By including a Pekeris-type approximation to handle the centrifugal factor, it was possible to obtain the spin and pseudospin-symmetric solution of the relativistic energy eigenvalues and wave equation. To assess the correctness of this work, Maple software was used to present some numerical findings for various values of and . With the constraint , it was shown that in the situation of pseudospin symmetry, only bound states exist with negative energy. In the non-relativistic limits, the non-relativistic ro-vibrational energy expression of the diatomic molecule is derived from the relativistic energy equation under spin symmetry. Under Varshni conditions, both vibrational and ro-vibrational energies of the molecule were computed and compared with the data. The average absolute percentage deviations from the data obtained for the potassium molecule are . This demonstrates that the model is a very consistent model to study and characterize diatomic molecules.

Studying the Ξ(2030) as a predominantly K¯*Σ molecular state

Since its discovery in 1977, the spin parity of Ξ(2030) has not been fully determined experimentally. The latest Particle Data Group listing suggests it may be a baryon with J=5/2. Therefore, studying the mass spectrum and decay properties of Ξ(2030) has become a current hot topic to definitively establish its spin parity. As the three-quark model fails to explain Ξ(2030), we previously proposed it may be a molecule primarily composed of K¯*Σ with JP=5/2+, based on its mass spectrum study. To verify its molecular state interpretation, this work proposes studying the strong decays of Ξ(2030) assuming it is a P-wave JP=5/2+ meson-baryon molecule predominantly composed of K¯*Σ. We calculated all experimentally measured two-body and three-body final state decay widths of Ξ(2030), including Ξ(2030)→K¯Λ,K¯Σ,πΞ,πΞ*, and Ξ(2030)→ππΞ,πK¯Σ,πK¯Λ. The results indicate that both the total decay width and partial decay widths agree well with experimental values within the error margins. This supports that Ξ(2030) is a molecule with spin-parity JP=5/2+, predominantly composed of K¯*Σ. Compared to the experimental central values, our results are slightly smaller, which suggests that Ξ(2030) may contain additional components besides meson-baryon molecular components, such as three-quark structures. Published by the American Physical Society 2024