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At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Competing ionization and dissociation: Extension of the energy-dependent frame transformation to the gerade symmetry of H 2

This article solves two major tasks that frequently arise in the theory of electron collisions with a target molecular cation. First, it extends the energy-dependent frame transformation (EDFT) treatment, which is needed to map fixed-nuclei electron-molecule scattering matrices into an energy-dependent laboratory-frame scattering matrix with vibrational channel indices. The EDFT mapping can now be carried out even when the target molecule possesses multiple low-energy potential curves, significantly transcending previous applications. Second, it implements a method to extract the rest of the full laboratory-frame scattering matrix, i.e., the columns and rows describing input and/or output dissociation channels. The treatment is benchmarked in this article against the essentially exact solution of a refined two-dimensional model of the singlet gerade Σ symmetry of H 2 . Our tests demonstrate that the theory accurately maps fixed-nuclei scattering information, of the type provided by existing electron-molecule computer codes, into a laboratory-frame scattering matrix that includes both ionization and dissociation. Furthermore, this treatment can provide a general framework applicable to a broad class of electron collision processes involving diatomic target ions, suitable for an accurate description of challenging processes such as dissociative recombination.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS2023

Effect of the Electrostatic Field due to the Surface Monolayer Metal Atoms on the Dissociation of Homonuclear Diatomic Gases in Gas-Metal Surface Reactions

The present paper examines the role of an electrostatic field generated by the outermost monolayer of metal ions prior to gas adsorption in aiding the dissociation of homonuclear diatomic gas molecules. The interaction of five homonuclear diatomic gases, Cl 2 , F 2 , H 2 , N 2 and O 2 , with several pure metals are examined using Coulomb’s law to calculate the attractive and repulsive forces between the electrons or ions in the gas molecule and the free surface metallic electrons or ions assuming a Bohr model. These calculations demonstrate that the total energy of the electrostatic fields from the metals can exceed the molecular binding energies of Cl 2 , F 2 , and O 2 at some distance from the metallic surface thereby suggesting that these gases interact primarily with the metallic surface in their atomic states after molecular bond dissociation prior to reaction. In contrast, H 2 and N 2 gases do not dissociate prior to reaching the metal surface due to the fact that the effective charge of the gas ions is less than the total electron charge at the outermost electronic shell. The present results correlate linearly with the electrochemical series standard reduction potential as well as with the Pauling electronegativity for several metals.

Gas-metal reactions↗
DOE OSTI2025

Design of facilitated dissociation enables timing of cytokine signalling

Protein design has focused on the design of ground states, ensuring that they are sufficiently low energy to be highly populated. Designing the kinetics and dynamics of a system requires, in addition, the design of excited states that are traversed in transitions from one low-lying state to another. This is a challenging task because such states must be sufficiently strained to be poorly populated, but not so strained that they are not populated at all, and because protein design methods have focused on generating near-ideal structures. Here we describe a general approach for designing systems that use an induced-fit power stroke to generate a structurally frustrated and strained excited state, allosterically driving protein complex dissociation. X-ray crystallography, double electron–electron resonance spectroscopy and kinetic binding measurements show that incorporating excited states enables the design of effector-induced increases in dissociation rates as high as 5,700-fold. We highlight the power of this approach by designing rapid biosensors, kinetically controlled circuits and cytokine mimics that can be dissociated from their receptors within seconds, enabling dissection of the temporal dynamics of interleukin-2 signalling.

deformation dynamics↗
DOE OSTI2026

Strong field ionization and dissociation dynamics of vinyl bromide (C 2 H 3 Br) initiated by few-cycle pulses

Photoelectron-photoion (PEPICO) and photoion-photoion (PIPICO) coincidence measurements, coupled with a few-cycle intense laser field, were employed to investigate strong field ionization/dissociation dynamics of vinyl bromide (C₂H₃Br). The angular streaking technique was used to map the recoil-frame angle-dependent ionization rates to identify ionizing orbitals. Dissociative single ionization was mainly attributed to ionizing the lower lying molecular orbitals, suggesting that direct ionization dominates with few-cycle pulses. Three dissociative double ionization channels, both prompt and delayed fragmentation, were identified. Theoretical analysis using time-dependent configuration interaction with complex absorbing potential (TDCI-CAP) and high-level electronic structure methods was performed to elucidate the underlying ionization and dissociation mechanisms.

Olowolafe, Temitayo A. [Wayne State University, De↗
DOE OSTI2024

Rearrangement collision theory of phonon-driven exciton dissociation

Understanding the processes governing the dissociation of excitons to free charge carriers in semiconductors and insulators is of central importance for photovoltaic applications. Dyson's S-matrix formalism provides a framework for computing scattering rates between quasiparticle states derived from the same underlying Hamiltonian, often reducing to familiar Fermi's “golden rule” like expressions at first order. By presenting a rigorous formalism for multichannel scattering, we extend this approach to describe scattering between composite quasiparticles and, in particular, the process of exciton dissociation mediated by the electron-phonon interaction. Subsequently, we derive rigorous expressions for the exciton dissociation rate, a key quantity of interest in optoelectronic materials, which enforce correct energy conservation and may be readily used in ab initio calculations. We apply our formalism to a three-dimensional model system to compare temperature-dependent exciton rates obtained for different scattering channels.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1973

Excitation of the CO fourth positive system by the dissociative recombination of CO2/+/ ions.

The fourth positive system of CO has been excited in a static afterglow experiment by the dissociative recombination of CO2(+) ions. From combined absolute optical and microwave measurements the specific recombination coefficient for exciting the CO system was found to be (2 plus 1 or minus 0.5) x 10 to the minus 8th cu cm/sec. This value represents approximately 5% of the total recombination coefficient (4.0 plus or minus 0.5) x 10 to the minus 7th cu cm/sec measured in this experiment, implying that CO2(+) dissociative recombination will contribute significantly to the excitation of the CO fourth positive system in the Martian airglow. Corroborative electron heating experiments showed that the magnitude of the specific recombination coefficient decreased as the electron temperature was increased. Evidence was also found for the presence of vibrationally excited ions in the CO2(+) plasma, a result which indicates that analogous laboratory studies on the dissociative recombination of O2(+), N2(+), and NO(+) ions may have also involved vibrationally hot plasmas.

Gutcheck, R. A.↗
NASA NTRS1975

Apparatus for production, measurement and reaction studies of dissociated gases at elevated temperatures

An apparatus is described which is used for the controlled production, characterization, and study of dissociated gases in a microwave discharge at elevated temperatures. A unique feature is the ability to produce and study a microwave discharge plasma in the heated zone. This allows elevated temperature reactions to be studied in high concentrations of dissociated gases. Further, the system permits weight change measurements of specimens in the plasma, thus facilitating reaction rate determinations. Included is a description of a cavity for use on a 50-mm diameter cylindrical reactor. The effects of flow rate, pressure, temperature, power, metal sample, and sampling position on dissociation percentage of oxygen in the apparatus are described as well as a technique for sample temperature measurements in the plasma which permits determination of high temperature recombination coefficients and reaction rates.

Christian, J. D.↗
NASA NTRS1977

Collisionless dissociation and isotopic enrichment of SF6 using high-powered CO2 laser radiation

Dissociation of S-32F6 and the resultant isotopic enrichment of S-34F6 using high-powered CO2 laser radiation has been studied with higher experimental sensitivity than previously reported. Enrichment factors have been measured as a function of laser pulse number, wavelength, energy and time duration. A geometry independent dissociation cross section is introduced and measured values are presented. Threshold energy densities, below which no dissociation was observed, were also determined.

Gower, M. C.↗
NASA NTRS1978

The room-temperature dissociation of the compound Au3Si

Three gold-18.6 at.% silicon specimens which were solidified by quenching from above the liquidus temperature have been reexamined after being stored at room temperature for about 8 years. It was found that the 'metastable' compound Au3Si formed on quenching had begun to dissociate by a surface nucleated, solid-state reaction. The reaction front had advanced about 0.2 mm from the surface, leaving a rim of dissociation products. These dissociation products were studied using optical and scanning electron microscopy, electron beam microprobe analysis and an X-ray micro-diffraction technique. It was concluded that the reaction produces elemental gold and silicon, as at higher reaction temperatures, but that the scale of dispersion is so extremely fine that the resulting microstructure cannot be resolved by scanning electron microscopy.

Bhattacharya, D.↗
NASA NTRS1980

A study of the processes in the RF hydrogen gas dissociator

The role of the RF gas dissociator in the hydrogen maser is examined. Based on collisional and plasma transport processes, the performance of the source is investigated. It is found that while the complexity of the collisional processes in the RF dissociator prohibits an easily obtained quantitative expression for the performance of the source, it is nevertheless possible to make general inferences concerning the qualitative performance based on collisional effects. An analytical expression for the efficiency of the source in atom production is obtained based on plasma transport processes. On the basis of this study some recommendations are made for the development of more efficient RF hydrogen gas dissociators for use in masers.

Maleki, L.↗
NASA NTRS1981

Study of the dissociation of molecular hydrogen

Dissociators used to obtain an RF plasma discharge for hydrogen masers and the test system used for operation and evaluation of the dissociators are described. A compact sorption cartridge using a graphite matrix is tested as part of a hydrogen scavenging system. Testing of a vacuum enclosed hydrogen dissociator suitable for long term operation in space is described.

Vessot, R. F. C.↗
NASA NTRS1981

Electron-temperature dependence of dissociative recombination of electrons with N2/+/.N2 dimer ions

The variation with electron temperature of the dissociative recombination of electrons with N2(+).N2 dimer ions is investigated in light of the importance of such ions in the lower ionosphere and in laser plasmas. Dissociative recombination coefficients were determined by means of a microwave afterglow mass spectrometer technique for electron temperatures from 300-5600 K and an ion and neutral temperature of 300 K. The recombination coefficient is found to be proportional to the -0.41 power of the electron temperature in this range, similar to that observed for the CO(+).CO dimer ion and consistent with the expected energy dependence for a fast dissociative process.

Whitaker, M.↗
NASA NTRS1983

The Delta band dissociation of nitric oxide - A potential mechanism for coupling thermospheric variations to the mesosphere and stratosphere

Depletion of solar radiation at discrete wavelengths by nitric oxide has a significant impact on the dissociation rate of this gas in the delta(0, 0) and delta(1, 0) bands. Inclusion of the opacity provided by a typical NO profile reduces the dissociation rate in the upper stratosphere to 50-75 pct of that predicted when the optical depth calculation omits this contribution. A substantial fraction of the NO column abundance as measured near the stratopause resides in the lower thermosphere where correlations of NO with solar and magnetic activity are well documented. Variations in the thermospheric NO abundance therefore modulate the radiation field at the precise wavelengths absorbed by this molecule in the mesosphere and upper stratosphere. Predicted changes in the dissociation rate arising from a varying thermospheric opacity exceed 8 pct throughout the mesosphere and reach 15 pct between 65 km and 95 km.

Frederick, J. E.↗
NASA NTRS1983

The dissociation between subjective workload and performance A multiple resource approach

A theory of the dissociation between subjective measures of mental workload and performance is described. The theory proposes that subjective measures are heavily driven by the number of tasks or task elements that a subject must perform concurrently. However they are relatively less sensitive to whether these tasks compete for common or separate resources, and to the difficulty of a single task, particularly if this difficulty is related to response factors. Performance, on the other hand, is particularly influenced by single task difficulty of both a perceptual and response nature and by resource competition between tasks. A set of three experiments are described to examine the dissociation between subjective difficulty measures and performance. These experiments employ different combinations of three tasks: tracking, memory search, and a simulated air traffic control problem. The results supported all forms of dissociation predicted by the theory and the implications of results to workload measurement are discussed.

Wickens, C. D.↗
NASA NTRS1984

The dissociation of H2 on the Ni(100) surface

The dissociation of H2 on the (100) surface of Ni is investigated using a cluster model. The mechanism for dissocation of H2 directly above a Ni atom has little to no barrier and involves the Ni 3d electrons; elimination of the Ni 3d interaction with the H2 increases the barrier to more than 50 kcal/mol. The dissociation at the bridge site, treated without the Ni 3d interaction, leads to a barrier of about 30 kcal/mol, leading to the conclusion that the dissociation of H2 at any site on a Ni(100) surface requires strong 3d participation. The results are quantitatively different if the Ni 4p orbitals are not included. The effects of cluster size on the results are also discussed.

Siegbahn, P. E. M.↗
NASA NTRS1985

Dissociation of metastable O2 as a potential source of atmospheric odd oxygen

An analysis of the possible dissociation of metastable oxygen molecules subject ot constraints imposed by selection rules for molecular transitions, airglow observations, and atmospheric chemistry leads to the following conclusions. Dissociation of O2(b1Sigma g +) must produce a negligible number of oxygen atoms at all altitudes in the earth's atmosphere. However, if the dissociation cross section of O2(a1Delta g) has a maximum value in the range 10 to the -20th to 10 to the -19th/sq cm, then the process O2(a1Delta g) + h(nu) yields O2(C3Delta u) yields O(3P) + O(3P) will constitute a significant, and potentially the major, source of odd oxygen in the uppermost stratosphere and mesosphere.

Frederick, J. E.↗
NASA NTRS1985

Causes of dissociation between subjective workload measures and performance - Caveats for the use of subjective assessments

Dissociations between subjective workload assessments and performance were investigated. The difficulty of a Sternberg memory search task was manipulated by varying stimulus presentation rate, stimulus discernibility, value of good performance, and automaticity of performance. All Sternberg task conditions were performed both alone and concurrently with a tracking task. Bipolar subjective workload assessments were collected. Dissociations between workload and performance were found related to automaticity, presentation rate, and motivation level. The results were interpreted as supporting the hypothesis that the specific cognitive processes responsible for subjective assessments can differ from those responsible for performance. The potential contamination these dissociations could inflict on operational workload assessments is discussed.

Vidulich, M. A.↗
NASA NTRS1986

The production of CO(+) (B2Sigma +) from dissociative photoionization excitation of CO2

The dissociative photoionization excitation process in CO2 is studied. In contrast to previous studies, attention is focused on the vibrational and rotational levels produced in fragment ions, partial cross-section measurements for producing such fragment ions in a specific quantum state, and the mechanisms that govern the dissociative ionization excitation processes. The partial fluorescence cross section for the production of CO(+) (B2Sigma +) from CO2 over a wide wavelength range was measured. It is concluded that the production of the CO(+) (B2Sigma +) fragment near the threshold is through a direct dissociative photoionization process.

Wu, C. Y. R.↗