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DOE OSTI2026

Radioactive molecules as laboratories of fundamental physics

Radioactive molecules provide a new platform in the search for new physics, at energy scales complementary to those probed by high-energy particle colliders. Here, by combining enhancements from nuclear properties with the sensitivity and control offered by molecular structure, experiments with radioactive molecules offer great reach in the search for physics beyond the standard model. Progress in this field is being driven by advances in the production and control of radioactive molecules, alongside the development of new experimental tools and theoretical techniques. In this Perspective, we discuss the current status and future prospects of this rapidly developing, interdisciplinary field at the intersection of nuclear physics, atomic and molecular physics and particle physics.

Jadbabaie, A. [Massachusetts Institute of Technolo↗

DOE OSTI2024

Controlled molecule injector for cold, dense, and pure molecular beams at the European x-ray free-electron laser

A permanently available molecular-beam injection setup for controlled molecules (COMO) was installed and commissioned at the small quantum systems (SQS) instrument at the European x-ray free-electron laser (EuXFEL). A b-type electrostatic deflector allows for pure state-, size-, and isomer-selected samples of polar molecules and clusters. The source provides a rotationally cold (T ≈ 1 K) and dense (ρ ≈ 10 8 cm −3 ) molecular beam with pulse durations up to 100 µs generated by a new version of the Even-Lavie valve. Here, a performance overview of the COMO setup is presented along with characterization experiments performed both with an optical laser at the Center for Free-Electron-Laser Science and with x rays at EuXFEL under burst-mode operation. COMO was designed to be attached to different instruments at the EuXFEL, in particular, the SQS and single particles, clusters, and biomolecules (SPB) instruments. This advanced controlled-molecules injection setup enables x-ray free-electron laser studies using highly defined samples with soft and hard x-ray FEL radiation for applications ranging from atomic, molecular, and cluster physics to elementary processes in chemistry and biology.

He, Lanhai↗

DOE OSTI2025

Ground state rotational and kinetic temperatures of C 2 molecules in a laser-produced plasma

This study presents an experimental comparison between rotational and kinetic temperatures of molecular species in a laser-produced plasma, utilizing tunable laser absorption spectroscopy. We analyzed high-resolution and time-resolved absorption spectra of 31 rotational transitions within the Phillips A 1 II u –X 1 Σ g 3-0 band of the C 2 molecule, measured from a laser-produced graphite plasma in ~2 Torr argon, within the 771–781 nm spectral range. Spectral fitting provided quantitative state column densities of C 2 rotational energy levels in the ground electronic and vibrational states. Boltzmann analysis revealed thermalized rotational distributions showing rotational temperatures decreasing from 3000 to 600 K within 5–500 μs following the onset of the laser plasma. The measured kinetic and rotational temperatures of C 2 molecules are comparable, suggesting that collisional processes in the laser-produced plasma are sufficient to maintain thermal equilibrium between the C 2 molecules and the Ar background gas.

Absorption spectroscopy↗

DOE OSTI2025

Mechanistic studies of small molecule ligands selective to RNA single G bulges

Abstract Small-molecule RNA binders have emerged as an important pharmacological modality. A profound understanding of the ligand selectivity, binding mode, and influential factors governing ligand engagement with RNA targets is the foundation for rational ligand design. Here, we report a novel class of coumarin derivatives exhibiting selective binding affinity towards single G RNA bulges. Harnessing the computational power of all-atom Gaussian accelerated molecular dynamics simulations, we unveiled a rare minor groove binding mode of the ligand with a key interaction between the coumarin moiety and the G bulge. This predicted binding mode is consistent with results obtained from structure-activity relationship studies and transverse relaxation measurements by nuclear magnetic resonance spectroscopy. We further generated 444 molecular descriptors from 69 coumarin derivatives and identified key contributors to the binding events, such as charge state and planarity, by lasso (least absolute shrinkage and selection operator) regression. Our work deepened the understanding of RNA-small molecule interactions and integrated a new framework for the rational design of selective small-molecule RNA binders.

Biochemistry & Molecular Biology↗

DOE OSTI2025

Waveform-dependent air fluorescence from neutral and ionic nitrogen molecules

Laser-induced air fluorescence in the ultraviolet regime is primarily attributed to transitions between the C and B states in excited neutral N 2 molecules and between the B and X states in N$^+_2$ ions. However, the mechanism underlying the former remains contentious, as direct population to the C state by light fields is forbidden by electron spin constraints. In this work, we investigate the mechanism of air fluorescence from excited neutral N 2 molecules by carrier-envelope phase–stabilized sub–4 femtosecond pulses. Our results show that fluorescence from N$^+_2$ ions reaches a maximum with cosine-like pulses, while fluorescence from excited neutral N 2 molecules peaks with sine-like pulses. In addition, by scanning the chirp of the driving pulse, we find that ionic fluorescence is maximized with chirp-free pulses, whereas neutral fluorescence favors negatively chirped pulses. These observations, supported by classical trajectory Monte Carlo simulations, support the mechanism of intersystem crossing from excited spin-singlet states, which are populated via recollision-induced strong-field excitation.

Science & Technology - Other Topics↗

DOE OSTI2025

Surface orientation ambiguity for single molecules at dielectric interfaces

Fluorescent molecules emit light in a dipole radiation pattern that can be used to infer their orientation through defocused fluorescence microscopy. Proper measurement of the orientation requires mathematical modeling of the radiation pattern expected for a dipole in the geometry of interest and subsequent comparison against experimental data. We point out an ambiguity in common calculations of these patterns that appears to compromise orientation measurements for molecules that are especially near dielectric surfaces. This results in a rotation of the measured emission dipole toward the surface for near-interface molecules, which can be mistaken for a preferentially horizontal orientation among the emitters. The proper treatment for on-surface emitters requires consideration of finite-sized current elements between two dielectric media, and we show that the theoretical ambiguity can be lifted via finite-element modeling. A prescription is provided for correcting measured orientations at arbitrary interfaces.

Dey, E. [University of Texas, Arlington, TX (Unite↗

DOE OSTI2024

Light-induced electron dynamics of molecules in cavities: comparison of model Hamiltonians

The rapidly expanding field of polaritonic chemistry requires accurate theoretical simulations to understand new phenomena at the atomic scale. Computing the optoelectronic properties of molecules using established electronic structure methods is a careful balance of accuracy and computational expense, and expanding these methods to quantum electrodynamics to describe coupled cavity-molecule systems is an active topic of development. Key to these methods are the Hamiltonian operators representing the photon cavity modes. The recently introduced quantum electrodynamics time-dependent configuration interaction (QED-TDCI) method allows for the combination of electron dynamics simulations with quantum electrodynamics, enabling the simulation of time-dependent optoelectronic properties of cavity-molecule systems. Using this method, a comparison of two many-state QED Hamiltonians—the Pauli-Fierz and quantum Rabi model Hamiltonians—is presented, with a particular focus on time-dependent properties in applied electric fields.

Peyton, Benjamin G. (ORCID:0000000163190751)↗

DOE OSTI2024

LITE-SM: A Light Sheet Illuminator Compatible with Super Resolution and Single Molecule Imaging

The LITE-SM (hereinafter referred to as the Tilt-SM) is a light sheet illumination system purpose-built for single molecule (SM) imaging. SM imaging is a fluorescence imaging technique where individual molecules can be tracked in living cells/tissues in real time allowing for unprecedented insights into the intracellular dynamics of these molecules. The innovative all-mirror optical design greatly reduces/eliminates the aberrations that plague lens-based designs. This iteration of the Tilt-SM has significantly better optical performance then its predecessor with over 10x increase in optical power at the sample, allowing for the use of much smaller and more cost-effective lasers then the original Phase 1 system. Excellent STORM imaging as well as SM tracking has been achieved, satisfying the key objectives of this study.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

Towards efficient light emitters via computational design of molecules with inverted singlet-triplet gaps

To move toward rational design of efficient organic light emitting diodes based on the radical idea of inverted singlet-triplet gap (INVEST) systems, we propose a set of novel quantum chemical approaches, predictive but low-cost, to unveil a set of structural-property relationships. We perform a computational study of a series of substituted molecules based on a small set of known INVEST molecules. Our study demonstrates a high degree of correlation between the intramolecular charge transfer and the singlet-triplet energy gap and hints towards the use of a quantitative estimate of charge transfer to predict and modulate these energy gaps. We aim to create a database of INVEST molecules that includes accurate benchmarks of singlet-triplet energy gaps. Furthermore, we aim to link structural features and molecular properties, enabling a control knob for rational design.

42 ENGINEERING↗

DOE OSTI2024

Assessing Ground State Energy of Molecules and Energy Profile of the NH3 Capturing CO2 System Using the Quantum Computing Algorithms

Molecule size correlates with the number of electrons on electronic energies and strength of anharmonicity on vibrational properties, however, it is challenging to address using classical computing. In this study, variational quantum eigensolver (VQE) algorithm was implemented on a quantum simulator to quantify electronic and vibrational energies and reaction pathways of CO2 + NH3 = NH2COOH. The VQE-based Hartree-Fock-Embedding algorithm was adopted to benchmark electronic energies for a series of molecules (doi.org/10.1063/5.0188249) and quantify the reaction energy profile of the CO2 capture reaction (doi.org/10.1116/5.0137750). The generated reaction profile is in good agreement with the classical high-level Coupled-Cluster-Singles-and-Doubles (CCSD) results. The quantum computing algorithm also helps enhance the calculation of vibrational ground-state energies by considering the many-body coupling using the Vibrational Self-Consistent Field method, providing results for CO2 and NH3 molecules with accuracy comparable to the direct diagonalization method. Our approach indicates quantum computing can be applied to solve practical problems.

Lee, Yueh-Lin↗

NASA NTRS1971

Photochemistry of interstellar molecules

The photochemistry of two diatomic and eight polyatomic molecules is discussed quantitatively. For an interstellar molecule, the lifetime against photodecomposition depends upon the absorption cross section, the quantum yield or probability of dissociation following photon absorption, and the interstellar radiation field. The constant energy density of Habing is used for the unobserved regions of interstellar radiation field, and the field in obscuring clouds is estimated by combining the constant flux with the observed interstellar extinction curve covering the visible and ultraviolet regions. Lifetimes against photodecomposition in the unobscured regions and as a function of increasing optical thickness in obscuring clouds are calculated for the ten species. The results show that, except for CO, all the molecules have comparable lifetimes of less than one hundred years. Thus they can exist only in dense clouds and can never have been exposed to the unobscured radiation. The calculations further show that the lifetimes in clouds of moderate opacity are of the order of one million years.

Stief, L. J.↗

NASA NTRS1972

The formation of interstellar diatomic molecules

Reactions between atoms and ions of the interstellar medium and vibrationally excited molecular hydrogen are shown to produce a specific set of molecules. Molecules such as CO and CN can readily be produced in abundances greater than those of corresponding hydrides. When quantified in a simple manner the equilibrium density of molecules compares well with the observed values for the star Oph.

Stecher, T. P.↗

NASA NTRS1972

Photochemistry and lifetimes of interstellar molecules.

Quantitative discussion of the photochemistry and lifetime against photodecomposition of five interstellar molecules: H2CO, NH3, H2O, CH4, and CO. For the first four molecules, primary photochemical decomposition processes yielding atomic and molecular hydrogen are considered in addition to photoionization. The quantum yield for decomposition of these molecules is unity. For CO, only decomposition to ground-state carbon and oxygen atoms occur, but the quantum yield is not known and may be considerably less than unity. The radiation field in obscuring clouds is estimated, using an interstellar extinction curve for the Perseus region.

Stief, L. J.↗

NASA NTRS1971

Interstellar molecules and dense clouds.

Current knowledge of the interstellar medium is discussed on the basis of recent published studies. The subjects considered include optical identification of interstellar molecules, radio molecular lines, interstellar clouds, isotopic abundances, formation and disappearance of interstellar molecules, and interstellar probing techniques. Diagrams are plotted for the distribution of galactic sources exhibiting molecular lines, for hydrogen molecule, hydrogen atom and electron abundances due to ionization, for the densities, velocities and temperature of NH3 in the direction of Sagitarius B2, for the lower rotational energy levels of H2CO, and for temporal spectral variations in masing H2O clouds of the radio source W49. Future applications of the maser and of molecular microscopy in this field are visualized.

Rank, D. M.↗

NASA NTRS1972

Dissociation energies of some high temperature molecules containing aluminum

The Knudsen cell mass spectrometric method has been used to investigate the gaseous molecules Al2, AlSi,AlSiO, AlC2, Al2C2, and AlAuC2. Special attention was given to the experimental considerations and techniques needed to identify and to measure ion intensities for very low abundance molecular species. Second- and third-law procedures were used to obtain reaction enthalpies for pressure calibration independent and isomolecular exchange reactions. Dissociation energies for the molecules were derived from the measured ion intensities, free-energy functions obtained from estimated molecular constants, and auxiliary thermodynamic data. The bonding and stability of these aluminum containing molecules are compared with other similar species.

Stearns, C. A.↗

NASA NTRS1975

Infrared spectra of molecules and materials of astrophysical interest

The vibrational spectra from 4000 to 33 cm-1 of several modecules which may be present in the atmosphere of the Jovian planets are studied to provide vibrational frequencies which can be used to: (1) determine the composition of the cloud covers of several of the planets; (2) provide structural information under favorable circumstances; (3) provide necessary data from which accurate thermodynamic data can be calculated; and (4) furnish information as to the nature of the potential energy function of the molecules and forces acting within them. Some of the molecules are produced photochemically from methane, ammonia, and hydrogen sulfide which are thought to be constituents of the planets with reducing atmospheres. Some of the compounds polymerize under ultraviolet radiation and drop out of the atmospheres. However, planets with a hot base, like that of Jupiter, may rebuild molecules destroyed photochemically.

Durig, J. R.↗

NASA NTRS1974

Molecule searches in Comet Kohoutek /1973f/ at microwave frequencies

Nine transitions of the possible parent molecules H2O, NH3, CH3OH and N2O as well as the OH radical were searched for in Comet Kohoutek (1973f) in the frequency range 22.2-25.2 GHz. These molecules were not detected, but the upper limits for the optical depth, mean column density and the production rate are derived for each of the molecules. These results are discussed and compared with the reported detections of HCN and CH3CN emission and OH absorption.

Mango, S. A.↗

NASA NTRS1976

Abundances of simple oxygen-bearing molecules and ions in interstellar clouds

The abundances of simple oxygen-bearing interstellar molecules in warm (T at least 40 K), diffuse, and moderately thick clouds are calculated on the basis of binary gas-phase reactions. The most important reactions are ion-molecule, charge-exchange, and dissociative-recombination reactions, as suggested mainly by earlier workers. The progenitor of these molecules in diffuse clouds is the cosmic-ray-produced H(+) ion, working through the charge-exchange reaction with O. The ionization of H(+) and He(+) is also discussed. Dissociative charge exchange of He(+) with H2 is an important source of H(+) in regions of large fractional abundance of H2, as well as an important destruction mechanism for He(+) even for small f (at least 0.1). The calculated molecular abundances are consistent with some of the available observational information.

Glassgold, A. E.↗