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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 847 records · Page 47
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Voltage-dependent excitation dynamics in UV-absorbing organic photovoltaics with efficient charge transfer exciton emission

Intermolecular charge-transfer excitons play a central role in determining the performance of organic solar cells as their voltage-dependent formation, dissociation, and recombination dynamics contribute to photocurrent generation, radiative/nonradiative voltage losses, and photovoltaic fill factor. Here, we explore the properties of brightly-emitting wide energy gap (>2 eV) charge transfer excitons by measuring the voltage-dependent photoluminescence, photocurrent, and ultrafast pump–probe transient absorption spectra of organic solar cells employing five UV-absorbing donor molecules that differ only by the length of the oligophenylene or acene group at their core. We find that organic solar cells with a strong correlation between their voltage-dependent photocurrent and charge-transfer exciton photoluminescence have low photovoltaic fill factors as they require voltage to facilitate efficient charge-transfer exciton dissociation. In contrast, solar cells that are efficient can readily generate charges without an applied field and have a separate population of tightly-bound charge-transfer excitons that are responsible for emission. Furthermore, considering that the sum of all excitation loss rates (i.e., recombination and charge extraction) must be equal to the excitation generation rate in the steady state, these voltage-dependent data allow us to solve for the voltage-dependent fate of all excitations in the solar cells and estimate upper and lower bounds for geminate and non-geminate recombination, respectively.

14 SOLAR ENERGY↗
DOE OSTI2022

Dissociation-induced depletion of high-energy reactant molecules as a mechanism for pressure-dependent rate constants for bimolecular reactions

In 1922, Lindemann proposed the now-well-known mechanism for pressure-dependent rate constants for unimolecular reactions: reactant molecules with sufficiently high energies dissociate more quickly than collisions can reestablish the Boltzmann distribution of the internal energies of the molecule during its dissociation at low pressures – yielding pressure-dependent rate constants for unimolecular reactions due to the preferential depletion of the high energy states capable of dissociation. In the last century, incredible progress has been made in achieving a far greater understanding of and quantitative predictions for unimolecular and association reactions. In the modern era, pressure-dependent phenomenological rate constants are now nearly universally used to describe the rates of unimolecular and associative reactions in phenomenological kinetic modeling. However, there is a second, more indirect, implication of Lindemann’s mechanism that relates to how these dissociation-induced non-equilibrium distributions impact bimolecular reactions, including non-associative bimolecular reactions – which are generally not considered to have pressure-dependent rate constants. Yet, as we show herein, the same high energy states depleted due to dissociation would otherwise react most rapidly in high-activation-energy bimolecular reactions – yielding a mechanism for pressure-dependent rate constants for bimolecular reactions (including non-associative reactions). Here, we present results from a case study for CH 2 O dissociation, isomerization, and bimolecular reaction with O2 to explore this question. Results from our master equation calculations indicate that the effect of dissociation-induced non-equilibrium distributions on bimolecular reactions can be substantial – even when chemical timescales are well separated from internal energy relaxational timescales (i.e. when the traditional rate constant description would be thought to apply). This effect is found to be more pronounced – and more complex – for bimolecular reactions involving molecular entities whose chemical timescales are merged with the internal energy relaxational timescales. Lastly, we present some ideas for discussion regarding what should be considered as “chemical species” in phenomenological kinetic models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Optimum exposure conditions for computed radiography depending on fixed pattern noise and efficiency of imaging plate-scanner systems

The presently active standards on Computed Radiography (CR) need a major revision. It was observed by many users that the image quality for class B of EN 14784-2 is not achievable under the same exposure conditions as used for film exposure. A mathematical model was developed and tested, which allows the calculation of the image quality, proven by image quality indicators (IQI), depending on the fixed pattern noise and the efficiency of the used imaging plate (IP) scanner system. All tested IP scanner systems provide a fixed correlation between the measured signal/noise ratio (SNR) and the grey values in the digital images. The maximum achievable SNR{sub max} depends on the fixed pattern noise of the plate (high dose limit). Depending on the exposure dose an optimum visibility of IQIs can be predicted by calculation and measured considering the attenuation coefficient for calculation of the contrast/noise ratio (CNR). The diameter of the just visible wire is proportional to 1/sqrt(CNR). The optimum tube voltage for best visibility of IQIs and maximum CNR depend on the exposure dose. The optimum tube voltage for best visibility is achieved only at exposures with high dose. A dose dependant optimal tube voltage was not observed for film radiography.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2012

Experimental study of parametric dependence of electron-scale turbulence in a spherical tokamak

Electron-scale turbulence is predicted to drive anomalous electron thermal transport. However, experimental study of its relation with transport is still in its early stage. On the National Spherical Tokamak Experiment (NSTX), electron-scale density fluctuations are studied with a novel tangential microwave scattering system with high radial resolution of {+-}2 cm. Here, we report a study of parametric dependence of electron-scale turbulence in NSTX H-mode plasmas. The dependence on density gradient is studied through the observation of a large density gradient variation in the core induced by an edge localized mode (ELM) event, where we found the first clear experimental evidence of density gradient stabilization of electron-gyro scale turbulence in a fusion plasma. This observation, coupled with linear gyro-kinetic calculations, leads to the identification of the observed instability as toroidal electron temperature gradient (ETG) modes. It is observed that longer wavelength ETG modes, k{sub Up-Tack }{rho}{sub s} Less-Than-Or-Equivalent-To 10 ({rho}{sub s} is the ion gyroradius at electron temperature and k{sub Up-Tack} is the wavenumber perpendicular to local equilibrium magnetic field), are most stabilized by density gradient, and the stabilization is accompanied by about a factor of two decrease in electron thermal diffusivity. Comparisons with nonlinear ETG gyrokinetic simulations show ETG turbulence may be able to explain the experimental electron heat flux observed before the ELM event. The collisionality dependence of electron-scale turbulence is also studied by systematically varying plasma current and toroidal field, so that electron gyroradius ({rho}{sub e}), electron beta ({beta}{sub e}), and safety factor (q{sub 95}) are kept approximately constant. More than a factor of two change in electron collisionality, {nu}{sub e}{sup *}, was achieved, and we found that the spectral power of electron-scale turbulence appears to increase as {nu}{sub e}{sup *} is decreased in this collisonality scan. However, both linear and nonlinear simulations show no or weak dependence with the electron-ion collision frequency, {nu}{sup e/i}. Instead, other equilibrium parameters (safety factor, electron density gradient, for example) affect ETG linear growth rate and electron thermal transport more than {nu}{sup e/i} does. Furthermore, electron heat flux predicted by the simulations is found to have an order-of-magnitude spatial variation in the experimental measurement region and is also found to be much smaller than experimental levels except at one radial location we evaluated. The predicted electron heat flux is shown to be strongly anti-correlated with density gradient, which varies for a factor of three in the measurement region, which is in agreement with the density gradient dependence study reported in this paper.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Understanding the length dependence of molecular junction thermopower

Thermopower of molecular junctions is sensitive to details in the junction and may increase, decrease, or saturate with increasing chain length, depending on the system. Using McConnell's theory for exponentially suppressed transport together with a simple and easily interpretable tight binding model, we show how these different behaviors depend on the molecular backbone and its binding to the contacts. We distinguish between resonances from binding groups or undercoordinated electrode atoms, and those from the periodic backbone. It is demonstrated that while the former gives a length-independent contribution to the thermopower, possibly changing its sign, the latter determines its length dependence. This means that the question of which orbitals from the periodic chain that dominate the transport should not be inferred from the sign of the thermopower but from its length dependence. We find that the same molecular backbone can, in principle, show four qualitatively different thermopower trends depending on the binding group: It can be positive or negative for short chains, and it can either increase or decrease with length.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Exploration of mechanisms underlying the strain-rate-dependent mechanical property of single chondrocytes

Based on the characterization by Atomic Force Microscopy, we report that the mechanical property of single chondrocytes has dependency on the strain-rates. By comparing the mechanical deformation responses and the Young's moduli of living and fixed chondrocytes at four different strain-rates, we explore the deformation mechanisms underlying this dependency property. We found that the strain-rate-dependent mechanical property of living cells is governed by both of the cellular cytoskeleton and the intracellular fluid when the fixed chondrocytes are mainly governed by their intracellular fluid, which is called the consolidation-dependent deformation behavior. Finally, we report that the porohyperelastic constitutive material model which can capture the consolidation-dependent behavior of both living and fixed chondrocytes is a potential candidature to study living cell biomechanics.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Removal of ordering ambiguity for a class of position dependent mass quantum systems with an application to the quadratic Liénard type nonlinear oscillators

We consider the problem of removal of ordering ambiguity in position dependent mass quantum systems characterized by a generalized position dependent mass Hamiltonian which generalizes a number of Hermitian as well as non-Hermitian ordered forms of the Hamiltonian. We implement point canonical transformation method to map one-dimensional time-independent position dependent mass Schrödinger equation endowed with potentials onto constant mass counterparts which are considered to be exactly solvable. We observe that a class of mass functions and the corresponding potentials give rise to solutions that do not depend on any particular ordering, leading to the removal of ambiguity in it. In this case, it is imperative that the ordering is Hermitian. For non-Hermitian ordering, we show that the class of systems can also be exactly solvable and is also shown to be iso-spectral using suitable similarity transformations. We also discuss the normalization of the eigenfunctions obtained from both Hermitian and non-Hermitian orderings. We illustrate the technique with the quadratic Liénard type nonlinear oscillators, which admit position dependent mass Hamiltonians.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Angle-dependent strong-field ionization of halomethanes

We study, experimentally and theoretically, the ionization probability of singly halogenated methane molecules, CH 3 Cl and CH 3 Br, in intense linearly polarized 800 nm laser pulses as a function of the angle between the molecular axis and the laser polarization. Experimentally, the molecules are exposed to two laser pulses with a relative time delay. The first, weaker pulse induces a nuclear rotational wave packet within the molecules, which are then ionized by the second, stronger pulse. The angle-dependent ionization yields are extracted from fits of the measured delay-dependent ionization signal to a superposition of moments of the rotational wave packet’s angular distribution. Angle-dependent strong-field ionization (SFI) yields are also calculated using time-dependent density functional theory. Good agreement between measurements and theory is obtained. Interestingly, we find a marked difference between the angle-dependence of the ionization yields for these two halomethane species despite the similar structure of their highest occupied molecular orbitals. Calculations reveal that these differences are a result of multichannel (CH 3 Cl) vs single-channel (CH 3 Br) ionization and of increased hole localization on Br vs Cl. By adding calculations for CH 3 F, we can discern clear trends in the ionization dynamics with increasing halogen mass. These results are illustrative, as chemical functionalization and molecular alignment are likely to be important parameters for initiating and controlling charge migration dynamics via SFI.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Assessing models of force-dependent unbinding rates via infrequent metadynamics

Protein–ligand interactions are crucial for a wide range of physiological processes. Many cellular functions result in these non-covalent “bonds” being mechanically strained, and this can be integral to proper cellular function. Broadly, two classes of force dependence have been observed—slip bonds, where the unbinding rate increases, and catch bonds, where the unbinding rate decreases. Despite much theoretical work, we cannot predict for which protein–ligand pairs, pulling coordinates, and forces a particular rate dependence will appear. Here, we assess the ability of MD simulations combined with enhanced sampling techniques to probe the force dependence of unbinding rates. We show that the infrequent metadynamics technique correctly produces both catch and slip bonding kinetics for model potentials. We then apply it to the well-studied case of a buckyball in a hydrophobic cavity, which appears to exhibit an ideal slip bond. Finally, we compute the force-dependent unbinding rate of biotin–streptavidin. Here, the complex nature of the unbinding process causes the infrequent metadynamics method to begin to break down due to the presence of unbinding intermediates, despite the use of a previously optimized sampling coordinate. Allowing for this limitation, a combination of kinetic and free energy computations predicts an overall slip bond for larger forces consistent with prior experimental results although there are substantial deviations at small forces that require further investigation. Furthermore, this work demonstrates the promise of predicting force-dependent unbinding rates using enhanced sampling MD techniques while also revealing the methodological barriers that must be overcome to tackle more complex targets in the future.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Origin of the injection-dependent emission blueshift and linewidth broadening of III-nitride light-emitting diodes

III-nitride light-emitting diodes (LEDs) exhibit an injection-dependent emission blueshift and linewidth broadening that is severely detrimental to their color purity. By using first-principles multi-scale modeling that accurately captures the competition between polarization-charge screening, phase-space filling, and many-body plasma renormalization, we explain the current-dependent spectral characteristics of polar III-nitride LEDs fabricated with state-of-the-art quantum wells. Our analysis uncovers a fundamental connection between carrier dynamics and the injection-dependent spectral characteristics of light-emitting materials. For example, polar III-nitride LEDs offer poor control over their injection-dependent color purity due to their poor hole transport and slow carrier-recombination dynamics, which forces them to operate at or near degenerate carrier densities. Designs that accelerate carrier recombination and transport and reduce the carrier density required to operate LEDs at a given current density lessen their injection-dependent wavelength shift and linewidth broadening.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Time-dependent view of an isotope effect in electron-nuclear nonequilibrium dynamics with applications to N 2

Isotopic fractionation in the photodissociation of N 2 could explain the considerable variation in the 14 N/ 15 N ratio in different regions of our galaxy. We previously proposed that such an isotope effect is due to coupling of photoexcited bound valence and Rydberg electronic states in the frequency range where there is strong state mixing. We here identify features of the role of the mass in the dynamics through a time-dependent quantum-mechanical simulation. The photoexcitation of N 2 is by an ultrashort pulse so that the process has a sharply defined origin in time and so that we can monitor the isolated molecule dynamics in time. An ultrafast pulse is necessarily broad in frequency and spans several excited electronic states. Each excited molecule is therefore not in a given electronic state but in a superposition state. A short time after excitation, there is a fairly sharp onset of a mass-dependent large population transfer when wave packets on two different electronic states in the same molecule overlap. This coherent overlap of the wave packets on different electronic states in the region of strong coupling allows an effective transfer of population that is very mass dependent. The extent of the transfer depends on the product of the populations on the two different electronic states and on their relative phase. It is as if two molecules collide but the process occurs within one molecule, a molecule that is simultaneously in both states. An analytical toy model recovers the (strong) mass and energy dependence.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

THREE-POINT CORRELATION FUNCTIONS OF SDSS GALAXIES: LUMINOSITY AND COLOR DEPENDENCE IN REDSHIFT AND PROJECTED SPACE

The three-point correlation function (3PCF) provides an important view into the clustering of galaxies that is not available to its lower order cousin, the two-point correlation function (2PCF). Higher order statistics, such as the 3PCF, are necessary to probe the non-Gaussian structure and shape information expected in these distributions. We measure the clustering of spectroscopic galaxies in the Main Galaxy Sample of the Sloan Digital Sky Survey, focusing on the shape or configuration dependence of the reduced 3PCF in both redshift and projected space. This work constitutes the largest number of galaxies ever used to investigate the reduced 3PCF, using over 220,000 galaxies in three volume-limited samples. We find significant configuration dependence of the reduced 3PCF at 3-27 h{sup -1} Mpc, in agreement with {Lambda}CDM predictions and in disagreement with the hierarchical ansatz. Below 6 h{sup -1} Mpc, the redshift space reduced 3PCF shows a smaller amplitude and weak configuration dependence in comparison with projected measurements suggesting that redshift distortions, and not galaxy bias, can make the reduced 3PCF appear consistent with the hierarchical ansatz. The reduced 3PCF shows a weaker dependence on luminosity than the 2PCF, with no significant dependence on scales above 9 h{sup -1} Mpc. On scales less than 9 h{sup -1} Mpc, the reduced 3PCF appears more affected by galaxy color than luminosity. We demonstrate the extreme sensitivity of the 3PCF to systematic effects such as sky completeness and binning scheme, along with the difficulty of resolving the errors. Some comparable analyses make assumptions that do not consistently account for these effects.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

ENVIRONMENTAL DEPENDENCE OF THE STAR FORMATION RATE, SPECIFIC STAR FORMATION RATE, AND THE PRESENCE OF ACTIVE GALACTIC NUCLEI FOR HIGH STELLAR MASS AND LOW STELLAR MASS GALAXIES

Using two volume-limited main galaxy samples of the Sloan Digital Sky Survey Data Release 8 (SDSS DR8), we explore the environmental dependence of the star formation rate (SFR), specific star formation rate (SSFR), and the presence of active galactic nuclei (AGNs) for high stellar mass (HSM) and low stellar mass (LSM) galaxies. It is found that the environmental dependence of the SFR and SSFR for luminous HSM galaxies and faint LSM ones remains very strong: galaxies in the lowest density regime preferentially have higher SFR and SSFR than galaxies in the densest regime, while the environmental dependence of the SFR and SSFR for luminous LSM galaxies is substantially reduced. Our result also shows that the fraction of AGNs in HSM galaxies decreases as a function of density, while the one in LSM galaxies depends very little on local density. In the faint LSM galaxy sample, the SFR and SSFR of galaxies strongly decrease with increasing density, but the fraction of AGNs depends very little on local density. Such a result can rule out that AGNs are fueled by the cold gas in the disk component of galaxies that is also driving the star formation of those galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

THE CLUSTERING OF GALAXIES IN THE SDSS-III BARYON OSCILLATION SPECTROSCOPIC SURVEY: LUMINOSITY AND COLOR DEPENDENCE AND REDSHIFT EVOLUTION

We measure the luminosity and color dependence and the redshift evolution of galaxy clustering in the Sloan Digital Sky Survey-III Baryon Oscillation Spectroscopic Survey Ninth Data Release. We focus on the projected two-point correlation function (2PCF) of subsets of its CMASS sample, which includes about 260,000 galaxies over {approx}3300 deg{sup 2} in the redshift range 0.43 < z < 0.7. To minimize the selection effect on galaxy clustering, we construct well-defined luminosity and color subsamples by carefully accounting for the CMASS galaxy selection cuts. The 2PCF of the whole CMASS sample, if approximated by a power-law, has a correlation length of r{sub 0} = 7.93 {+-} 0.06 h {sup -1} Mpc and an index of {gamma} = 1.85 {+-} 0.01. Clear dependences on galaxy luminosity and color are found for the projected 2PCF in all redshift bins, with more luminous and redder galaxies generally exhibiting stronger clustering and steeper 2PCF. The color dependence is also clearly seen for galaxies within the red sequence, consistent with the behavior of SDSS-II main sample galaxies at lower redshifts. At a given luminosity (k + e corrected), no significant evolution of the projected 2PCFs with redshift is detected for red sequence galaxies. We also construct galaxy samples of fixed number density at different redshifts, using redshift-dependent magnitude thresholds. The clustering of these galaxies in the CMASS redshift range is found to be consistent with that predicted by passive evolution. Our measurements of the luminosity and color dependence and redshift evolution of galaxy clustering will allow for detailed modeling of the relation between galaxies and dark matter halos and new constraints on galaxy formation and evolution.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

PRIMUS: The effect of physical scale on the luminosity dependence of galaxy clustering via cross-correlations

We report small-scale clustering measurements from the PRIsm MUlti-object Survey (PRIMUS) spectroscopic redshift survey as a function of color and luminosity. We measure the real-space cross-correlations between 62,106 primary galaxies with PRIMUS redshifts and a tracer population of ∼545,000 photometric galaxies over redshifts from z = 0.2 to z = 1. We separately fit a power-law model in redshift and luminosity to each of three independent color-selected samples of galaxies. We report clustering amplitudes at fiducial values of z = 0.5 and L=1.5L{sup ∗}. The clustering of the red galaxies is ∼3 times as strong as that of the blue galaxies and ∼1.5 as strong as that of the green galaxies. We also find that the luminosity dependence of the clustering is strongly dependent on physical scale, with greater luminosity dependence being found between r=0.0625 h{sup −1} Mpc and r=0.25 h{sup −1} Mpc, compared to the r=0.5 h{sup −1} Mpc to r=2 h{sup −1} Mpc range. Moreover, over a range of two orders of magnitude in luminosity, a single power-law fit to the luminosity dependence is not sufficient to explain the increase in clustering at both the bright and faint ends at the smaller scales. We argue that luminosity-dependent clustering at small scales is a necessary component of galaxy-halo occupation models for blue, star-forming galaxies as well as for red, quenched galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Generalized spin-dependent WIMP-nucleus interactions and the DAMA modulation effect

Guided by non-relativistic Effective Field Theory (EFT) we classify the most general spin-dependent interactions between a fermionic Weakly Interacting Massive Particle (WIMP) and nuclei, and within this class of models we discuss the viability of an interpretation of the DAMA modulation result in terms of a signal from WIMP elastic scatterings using a halo-independent approach. We find that, although several relativistic EFT's can lead to a spin-dependent cross section, in some cases with an explicit, non-negligible dependence on the WIMP incoming velocity, three main scenarios can be singled out in the non-relativistic limit which approximately encompass them all, and that only differ by their dependence on the transferred momentum. For two of them compatibility between DAMA and other constraints is possible for a WIMP mass below 30 GeV, but only for a WIMP velocity distribution in the halo of our Galaxy which departs from a Maxwellian. This is achieved by combining a suppression of the WIMP effective coupling to neutrons (to evade constraints from xenon and germanium detectors) to an explicit quadratic or quartic dependence of the cross section on the transferred momentum (that leads to a relative enhancement of the expected rate off sodium in DAMA compared to that off fluorine in droplet detectors and bubble chambers). For larger WIMP masses the same scenarios are excluded by scatterings off iodine in COUPP.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Closed-orbit theory for photodetachment in a time-dependent electric field

The standard closed-orbit theory is extended for the photodetachment of negative ions in a time-dependent electric field. The time-dependent photodetachment rate is specifically studied in the presence of a single-cycle terahertz pulse, based on exact quantum simulations and semiclassical analysis. We find that the photodetachment rate is unaffected by a weak terahertz field, but oscillates complicatedly when the terahertz pulse gets strong enough. Three types of closed classical orbits are identified for the photoelectron motion in a strong single-cycle terahertz pulse, and their connections with the oscillatory photodetachment rate are established quantitatively by generalizing the standard closed-orbit theory to a time-dependent form. Here, by comparing the negative hydrogen and fluorine ions, both the in-phase and antiphase oscillations can be observed, depending on a simple geometry of the contributed closed classical orbits. On account of its generality, the presented theory provides an intuitive understanding from a time-dependent viewpoint for the photodetachment dynamics driven by an external electric field oscillating at low frequency.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2018

Angle dependence of strong-field single and double ionization of carbonyl sulfide

We have studied, experimentally and theoretically, the ionization probability of carbonyl sulfide (OCS) molecules in intense linearly polarized 800-nm laser pulses as a function of the angle between the molecular axis and the laser polarization. Experimentally, the molecules are exposed to two laser pulses with a relative time delay. The first, weaker pulse induces a nuclear rotational wave packet within each molecule such that the ensemble exhibits preferential alignment in the laboratory frame at specific times. The second, stronger pulse induces ionization, and the variation in single and double ionization yields is measured as a function of the delay between the two pulses. The angular dependence of the ionization yield is extracted by fitting the delay-dependent yields to a sum of delay-dependent moments of the rotational wave packet's angular distribution. We compute these same angular-dependent strong-field ionization yields for OCS using time-dependent density-functional theory (TDDFT). For the single-ionization case, our measurements agree well with TDDFT calculations and with previous experiments. Furthermore, analysis of the simulated one-body density reveals that, when averaged over a laser cycle, the resulting hole is delocalized across the molecule for light polarized perpendicular to the molecular axis and mostly localized on the sulfur for parallel polarization. Furthermore, this suggests that preferential molecular alignment is a key parameter for controlling charge migration dynamics initiated by strong-field ionization. For double ionization, the agreement between experiment and theory is less compelling, reflecting the substantial challenges of computing double-ionization yields using TDDFT methods.

74 ATOMIC AND MOLECULAR PHYSICS↗