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Bray, Igor

Publications and source records attributed to Bray, Igor.

15 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

A Quantum Mechanical Treatment of Electron Broadening in Strong Magnetic Fields. II. Large Enhancements due to Exchange Interactions

We present a quantum treatment of atom–electron collisions in magnetic fields, demonstrating the significant importance of including the effect of exchange that arises from two interacting electrons. We find strange behaviors that are not encountered in collisions without a magnetic field. In high magnetic fields, exchange can lead to orders of magnitude enhancements of collision cross sections. Additionally, the elastic collision cross sections that involve the ground state become comparable to those involving excited states, and states with large orbits have the largest contribution to the collisions. We anticipate significant changes to spectral line broadening in neutron star surfaces and atmospheres.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Ultraviolet H 2 luminescence in molecular clouds induced by cosmic rays

Context. Galactic cosmic rays (CRs) play a crucial role in ionisation, dissociation, and excitation processes within dense cloud regions where UV radiation is absorbed by dust grains and gas species. CRs regulate the abundance of ions and radicals, leading to the formation of more and more complex molecular species, and determine the charge distribution on dust grains. A quantitative analysis of these effects is essential for understanding the dynamical and chemical evolution of star-forming regions. Aims. The CR-induced photon flux has a significant impact on the evolution of the dense molecular medium in its gas and dust components. This study evaluates the flux of UV photons generated by CRs to calculate the photon-induced dissociation and ionisation rates of a vast number of atomic and molecular species, as well as the integrated UV photon flux. Methods. To achieve these goals, we took advantage of recent developments in the determination of the spectra of secondary electrons, in the calculation of state-resolved excitation cross sections of H 2 by electron impact, and of photodissociation and photoionisation cross sections. Results. We calculated the H 2 level population of each rovibrational level of the X, B, C, B′, D, B″, D′, and a states. We then computed the UV photon spectrum of H 2 in its line and continuum components between 72 and 700 nm, with unprecedented accuracy, as a function of the CR spectrum incident on a molecular cloud, the H 2 column density, the isomeric H 2 composition, and the dust properties. The resulting photodissociation and photoionisation rates are, on average, lower than previous determinations by a factor of about 2, with deviations of up to a factor of 5 for the photodissociation of species such as AlH, C 2 H 2 , C 2 H 3 , C 3 H 3 , LiH, N 2 , NaCl, NaH, O 2 + , S2, SiH, l-C 4 , and l-C 5 H. A special focus is given to the photoionisation rates of H 2 , HF, and N 2 , as well as to the photodissociation of H 2 , which we find to be orders of magnitude higher than previous estimates. We give parameterisations for both the photorates and the integrated UV photon flux as a function of the CR ionisation rate, which implicitly depends on the H 2 column density, as well as the dust properties.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Ultraviolet H 2 luminescence in molecular clouds induced by cosmic rays

Context. Galactic cosmic rays (CRs) play a crucial role in ionisation, dissociation, and excitation processes within dense cloud regions where UV radiation is absorbed by dust grains and gas species. CRs regulate the abundance of ions and radicals, leading to the formation of more and more complex molecular species, and determine the charge distribution on dust grains. A quantitative analysis of these effects is essential for understanding the dynamical and chemical evolution of star-forming regions. Aims. The CR-induced photon flux has a significant impact on the evolution of the dense molecular medium in its gas and dust components. This study evaluates the flux of UV photons generated by CRs to calculate the photon-induced dissociation and ionisation rates of a vast number of atomic and molecular species, as well as the integrated UV photon flux. Methods. To achieve these goals, we took advantage of recent developments in the determination of the spectra of secondary electrons, in the calculation of state-resolved excitation cross sections of H 2 by electron impact, and of photodissociation and photoionisation cross sections. Results. We calculated the H 2 level population of each rovibrational level of the X, B, C, B', D, B", D', and a states. We then computed the UV photon spectrum of H 2 in its line and continuum components between 72 and 700 nm, with unprecedented accuracy, as a function of the CR spectrum incident on a molecular cloud, the H 2 column density, the isomeric H 2 composition, and the dust properties. The resulting photodissociation and photoionisation rates are, on average, lower than previous determinations by a factor of about 2, with deviations of up to a factor of 5 for the photodissociation of species such as AlH, C 2 H 2 , C 2 H 3 , C 3 H 3 , LiH, N 2 , NaCl, NaH, O$^+_2$, S 2 , SiH, l-C 4 , and l-C 5 H. A special focus is given to the photoionisation rates of H 2 , HF, and N 2 , as well as to the photodissociation of H 2 , which we find to be orders of magnitude higher than previous estimates. We give parameterisations for both the photorates and the integrated UV photon flux as a function of the CR ionisation rate, which implicitly depends on the H 2 column density, as well as the dust properties.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Photoionization from the Ground and Excited Vibrational States of H$^+_2$ and Its Deuterated Isotopologues

Photoionization cross sections and rate coefficients have been calculated for all bound vibrational levels of the 1sσ g state of H$^+_2$, HD+, and D$^+_2$. The Born–Oppenheimer approximation is employed in our calculation of vibrationally resolved photoionization cross sections. Vibrationally resolved and local thermal equilibrium photoionization rate coefficients are presented for photon temperatures less than 50,000 K and are found to be several orders of magnitude larger than previous results in the literature. Analytic fits for the vibrationally resolved and local thermal equilibrium photoionization rate coefficients are provided. Near-threshold oscillations in the vibrationally resolved photoionization are observed. A benchmark set of photoionization cross sections are presented. Fixed-nuclei photoionization cross sections are calculated using two-center true continuum wave functions and are verified by comparison with previous calculations and are found to be in excellent agreement in all cases. Data files for our set of benchmark cross sections, rate coefficients, and fitting parameters for H$^+_2$, HD + , and D$^+_2$ are available on Zenodo under an open-source Creative Commons Attribution license at doi:10.5281/zenodo.8304061.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Elastic scattering and rotational excitation of H 2 by electron impact: Convergent close-coupling calculations

We apply the adiabatic-nuclei molecular convergent close-coupling (MCCC) method to the study of elastic scattering and rotational excitation of H 2 by 0.01–20-eV electrons. Integral cross sections are presented for all rotational transitions with |Δ⁢N| ≤ 2 and N i = 0–31 within the v = 0 vibrational level and differential cross sections for a selection of transitions. Agreement with the available measurements and previous calculations is mostly excellent, depending on the transition and incident energy. Finally, we suggest possible reasons, and argue for the accuracy of the MCCC data.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Complete collision data set for electrons scattering on molecular hydrogen and its isotopologues: IV. Vibrationally-resolved ionization of the ground and excited electronic states

Here, we present a comprehensive set of vibrationally-resolved cross sections for electron-impact ionization of molecular hydrogen and its isotopologues (H 2 , D 2 , T 2 , HD, HT, and DT) in both the ground and excited electronic states. We apply the adiabatic-nuclei molecular convergent close-coupling (MCCC) method to calculate cross sections from threshold to 1000 eV for ionization of the ground and excited vibrational levels of the X 1 Σ$^{+}_{g}$, B 1 Σ$^{+}_{u}$, C 1 π u , EF 1 Σ$^{+}_{g}$, a 3 Σ$^{+}_{g}$, and c 3 π u electronic states, representing all states with united-atoms-limit principle quantum number n=1–2. The cross sections are presented in graphical form and provided as both numerical values and analytic fit functions in supplementary data files. The data can also be downloaded from the MCCC database at mccc-db.org.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Convergent close-coupling calculations of electron scattering on HeH +

Here, we use the molecular convergent close-coupling (MCCC) method to perform calculations of 10–1000 eV electron scattering on the ground state of HeH + . Cross sections are presented for excitation of the n = 2 – 3 singlet and triplet states (where n is the united-atoms-limit principle quantum number), as well as ionization. We also present cross sections for He + and H + ion production following dissociative excitation and ionization. The He + production cross section is compared with the measurements of Lecointre, Jureta, Urbain, and Defrance [J. Lecointre, J. J. Jureta, X. Urbain, and P. Defrance, J. Phys. B At. Mol. Opt. Phys. 47, 015203 (2014)]. We find that the MCCC results are up to 30% higher than experiment.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Complete collision data set for electrons scattering on molecular hydrogen and its isotopologues: III. Vibrational excitation via electronic excitation and radiative decay

We present state-resolved cross sections for vibrational excitation via electronic excitation followed by radiative decay (ERD), for electrons scattering on all bound vibrational levels of the ground electronic state ($X\hspace{1.5 mm} ^1Σ_g^+$) of molecular hydrogen and its isotopologues (H 2 , HD, HT, D 2 , DT and T 2 ). We consider excitation of the singlet $\textit{n}$ = 2–3 states (where n refers to the united-atoms-limit principle quantum number) and account for all possible decay pathways back to the bound vibrational levels of the ground electronic state ($X\hspace{1.5 mm} ^1Σ_g^+$) to produce an estimate for the ERD cross sections. A selection of the results are presented in graphical form and a full data set is provided as both numerical values and analytic fit functions in supplementary data files. The uncertainty in the cross sections is estimated to be 11%, except for scattering on the highest bound vibrational level of HD, HT, D 2 , and DT, where the uncertainty is 21%. The data can be downloaded from the MCCC database at mccc-db.org.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Anisotropic angular scattering models of elastic electron-neutral collisions for Monte Carlo plasma simulations

Many laboratory and industrial plasma applications require accurate modeling techniques to understand the interplay between microscopic and macroscopic processes. A prime example of this interplay is how particle and Monte Carlo (MC) simulation codes describe angular scattering of electrons following elastic scattering events. The forward peaked nature of high energy electron elastic scattering is relatively trivial to accurately describe in plasma simulations. However, for lower energy collisions, which produce near isotropic or backward peaked differential cross sections, there is not a strong consensus among the plasma modeling community on how to best describe these angular scattering trends. Here, in this study, we propose a systematic method to approximate the aforementioned non-trivial angular scattering behavior with a formula that can be readily implemented in particle-in-cell (PIC) and/or MC plasma simulation codes. The present approach is specifically applied to fusion relevant atomic hydrogen and helium, as well as for molecular hydrogen, and results are also applicable to the atomic isotopes and homonuclear molecular isotopologues of these species. Comparisons between the present angular distribution function and benchmark scattering data were used to validate the proposed models. In addition, two-term Boltzmann calculations and PIC direct simulation MC simulations revealed that the proposed angular distribution function is accurate, agreeing very well with benchmark convergent close-coupling scattering calculations, and electron transport measurements. These studies confirmed that the present angular distribution function model can be utilized without the need of renormalization to the momentum transfer cross section (as opposed to using the elastic scattering integrated cross section), which has been suggested by several studies in order to correct for deficient angular scattering models, and to agree with transport measurements. Hence, the present anisotropic angular scattering model can be utilized to accurately model the momentum transfer as well as the electron trajectories of elastic collisions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Cosmic rays in molecular clouds probed by H 2 rovibrational lines

Context. Low-energy cosmic rays (<1 TeV) play a fundamental role in the chemical and dynamical evolution of molecular clouds, as they control the ionisation, dissociation, and excitation of H 2 . Their characterisation is therefore important both for the interpretation of observations and for the development of theoretical models. However, the methods used so far for estimating the cosmic-ray ionisation rate in molecular clouds have several limitations due to uncertainties in the adopted chemical networks. Aims. Here, we refine and extend a previously proposed method to estimate the cosmic-ray ionisation rate in molecular clouds by observing rovibrational transitions of H 2 at near-infrared wavelengths, which are mainly excited by secondary cosmic-ray electrons. Methods. Combining models of interstellar cosmic-ray propagation and attenuation in molecular clouds with the rigorous calculation of the expected secondary electron spectrum and updated electron-H 2 excitation cross sections, we derive the intensity of the four H 2 rovibrational transitions observable in cold dense gas: (1—0)O(2), (1—0)Q(2), (1—0)S(0), and (1—0)O(4). Results. The proposed method allows the estimation of the cosmic-ray ionisation rate for a given observed line intensity and H 2 column density. We are also able to deduce the shape of the low-energy cosmic-ray proton spectrum impinging upon the molecular cloud. In addition, we present a look-up plot and a web-based application that can be used to constrain the low-energy spectral slope of the interstellar cosmic-ray proton spectrum. We finally comment on the capability of the James Webb Space Telescope to detect these near-infrared H 2 lines, which will make it possible to derive, for the first time, spatial variation in the cosmic-ray ionisation rate in dense gas. Besides the implications for the interpretation of the chemical-dynamic evolution of a molecular cloud, it will finally be possible to test competing models of cosmic-ray propagation and attenuation in the interstellar medium, as well as compare cosmic-ray spectra in different Galactic regions

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Linear polarization fractions of Fulcher- α fluorescence in electron collisions with H 2

We apply the molecular convergent close-coupling method to the calculation of linear polarization fractions for Fulcher-band fluorescence following electron-impact excitation of the H 2 d 3 Π u state. Furthermore, the results exhibit the opposite threshold behavior compared to the only previous calculations, but are in agreement with the most recent measurements for the Q(1), R(1), and Q(3) transitions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS2007

Convergent Close-Coupling Approach to Electron-Atom Collisions

It was with great pleasure and honour to accept the invitation to make a presentation at the symposium celebrating the life-long work of Aaron Temkin and Richard Drachman. The work of Aaron Temkin was particularly influential on our own during the development of the CCC method for electron-atom collisions. There are a number of key problems that need to be dealt with when developing a general computational approach to such collisions. Traditionally, the electron energy range was subdivided into the low, intermediate, and high energies. At the low energies only a finite number of channels are open and variational or close-coupling techniques could be used to obtain accurate results. At high energies an infinite number of discrete channels and the target continuum are open, but perturbative techniques are able to yield accurate results. However, at the intermediate energies perturbative techniques fail and computational approaches need to be found for treating the infinite number of open channels. In addition, there are also problems associated with the identical nature of electrons and the difficulty of implementing the boundary conditions for ionization processes. The beauty of the Temkin-Poet model of electron-hydrogen scattering is that it simplifies the full computational problem by neglecting any non-zero orbital angular momenta in the partial-wave expansion, without loosing the complexity associated with the above-mentioned problems. The unique nature of the problem allowed for accurate solution leading to benchmark results which could then be used to test the much more general approaches to electron-atom collision problems. The immense value of the Temkin-Poet model is readily summarised by the fact that the initial papers of Temkin and Poet have been collectively cited around 250 times to date and are still being cited in present times. Many of the citations came from our own work during the course of the development of the CCC method, which we now describe.

Bray, Igor↗
NASA NTRS1998

Polarization of Lyman-Alpha Radiation from Atomic Hydrogen Excited by Electron Impact form Near Threshold to 1800 eV

The polarization of Lyman-a radiation, produced by electron-impact excitation of atomic hydrogen, has been measured over the extended energy range from near threshold to 1800 eV. Measurements were obtained in a crossed-beam experiment using a silica-reflection linear polarization analyzer in tandem with a vacuum-ultraviolet monochromator to isolate the emitted line radiation. Comparison with various theoretical calculations shows that the present experimental results are in good agreement with theory over the entire range of electron-impact energies and, in particular, are in excellent agreement with theoretical convergent-close-coupling (CCC) calculations performed in the present work. Our polarization data are significantly different from the previous experimental measurements of Ott, Kauppila, and Fite.

James, G. K.↗