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NASA NTRS1990

Ab initio R-matrix calculations of e+-molecule scattering

The adaptation of the molecular R-matrix method, originally developed for electron-molecule collision studies, to positron scattering is discussed. Ab initio R-matrix calculations are presented for collisions of low energy positrons with a number of diatomic systems including H2, HF and N2. Differential elastic cross sections for positron-H2 show a minimum at about 45 deg for collision energies between 0.3 and 0.5 Ryd. The calculations predict a bound state of positronHF. Calculations on inelastic processes in N2 and O2 are also discussed.

Danby, Grahame↗
NASA NTRS1990

R-matrix calculations for electron-impact excitation of C(+), N(2+), and O(3+) including fine structure

The new R-matrix package for comprehensive close-coupling calculations for electron scattering with the first three ions in the boron isoelectronic sequence, the astrophysically significant C(+), N(2+), and O(3+), is presented. The collision strengths are calculated in the LS coupling approximation, as well as in pair-coupling scheme, for the transitions among the fine-structure sublevels. Calculations are carried out at a large number of energies in order to study the detailed effects of autoionizing resonances.

Luo, D.↗
NASA NTRS1993

Near-Threshold Rovibrational Excitation of HF by Electron Impact

The pronounced threshold peaks found in cross sections for electron-impact excitation of the vibrational levels of HF have been studied using an R-matrix method, in which electron exchange, correlation effects and polarization are included. Vibration is modelled inside the R-matrix sphere using the energy-modified adiabatic phase matrix method (EMAP). Rotation of the target molecule is treated outside the R-matrix sphere, using the frame transformation method. The external rovibronic close-coupling equations are solved by analytic methods. Analysis of the multichannel threshold structures indicates that the peaks found for rovibrational excitation of nu = 1 can be interpreted as virtual states while those for nu = 2 correspond to nuclear-excited Feshbach resonances. These two different results correspond simply to a change of sign of a small parameter that is determined by the threshold analysis. Whereas the overall shapes of the excitation peaks agree with earlier theoretical results, we have found detailed rotational fine structures for scattering energies on the order of the rotational constant above and below the opening of the vibrational channels. The partial and total cross sections for rovibrational state-to-state transitions in the energy region of the peaks are analysed. Characteristic cusp structures and excitation peaks are found at the rovibrational thresholds for transitions with small angular momentum transfer (Delta)j =0, 1 and 2. Differential cross sections are similar to recent measurements. These experimental data do not show the relatively sharp rise at the vibrational thresholds indicated by theory. Theory and experiment are in good agreement for the shape and magnitude of the angular dependence of cross sections for rovibrational state-to-state transitions, especially at larger energies.

Thummel, Helmar T.↗
NASA NTRS1987

A comparison of the C III, O V, F VI, and Ne VII Delta n = 0 (2-2) line emissions from a laboratory plasma with theoretical predictions and astrophysical observations

Spectra of the Delta n = 0 (2-2) transitions of Be I-like ions, C III, O V, F VI, and Ne VII emitted from the TEXT tokamak, were measured with photometrically calibrated instrumentation and compared to the predictions of several models which differ in their treatment of electron impact excitation, using either the distorted wave or R-matrix approach. It was found that the ions from C III to Ne VII were located near the edge of the plasma, at densities between 10 to the 12th and 13th/cu cm. The experimental line ratios were compared with several sets of computations. Agreement is obtained between the experimental data and computations by using the R-matrix technique. This leads to the conclusion that the effect resonances must be included in collision strength calculations, particularly at low nuclear charge. The results show that the line ratios studied may be used with confidence as electron density diagnostics for laboratory or astrophysical plasmas.

Finkenthal, M.↗
NASA NTRS1987

Effective collision strengths for electron impact excitations in S II

Electron impact collision strengths for forbidden, semiforbidden, and allowed transitions in S II calculated using the R-matrix method are presented. Configuration interaction wave functions are used to represent the six target states included in the calculation. At low impact energies the collision strengths are dominated by resonances for several transitions. The contribution from higher partial waves is obtained in the close-coupling approximation with exchange terms omitted. Results are presented for the effective collision strengths over a wide temperature range (5000-150,000 K) of astrophysical interest. The present results for the 4S(0) yields 2P(0) transition are 20-30 percent lower than previous calculations, while for the 4S(0) yields 2D(0) transition they are in good agreement. The results are approximately 30 percent higher than those of Ho and Henry (1983) for the 4S(0) yields 2P(0) transition at 80,000 K, and the difference between the two results increases with decreasing temperatures (under 80,000 K).

Tayal, S. S.↗
NASA NTRS1988

Electron density-sensitive line ratios for Fe XII in the solar corona

The collision strengths for electron-impact excitation of fine-structure transitions from the ground 3s23p3 configuration to the excited 3s3p4 configuration in Fe XII are presented. These are calculated by transforming the K-matrices obtained in a nonrelativistic R-matrix method to K-matrices in intermediate coupling using term-coupling coefficients which take into account the effect of breakdown of target LS coupling. Extensive configuration-interaction wave functions are used to represent the target states. The effective collision strengths are determined assuming a Maxwellian distribution of electron energies. Rydberg series of resonances converging to the excited state thresholds are explicitly included in the calculation. The relative level populations and emission-line strengths for Fe XII are calculated using the new atomic data presented in this paper and that published by Tayal, Henry, and Pradhan (1987) and Tayal and Henry (1986) over a wide range of electron densities and temperatures (1-2 x 10 to the 6th K). Present results for collision strengths and emission-line strengths are compared with the previous calculation of Flower (1977). Some significant differences are noted.

Tayal, S. S.↗
NASA NTRS1989

Atomic data for opacity calculations. X - Oscillator strengths and photoionisation cross sections for O III

Energy levels and electric dipole radiative transitions were determined for O III. The wavefunctions for the bound and continuum states were derived by solving coupled integrodifferential equations in the close-coupling approximation with the aid of two methods, the R-matrix and linear algebraic methods. Configuration interaction wavefunctions are presented for eight states of the O IV target with configurations of 2s(x)sp(y) (x + y = 3). Oscillator strengths are calculated for the transitions between, and photoionization cross sections from, bound states of O III with configurations of 2s(x)2p(y)nl (for n of not greater than 10 and l of not greater than 3).

Luo, D.↗
NASA NTRS1990

The calculation of the contributions to low energy e+H2 scattering from sigma u+ and Pion u symmetries using the Kohn variational method

Above incident energies of about 2 eV, the contribution to the total cross section in positron+H2 scattering from the sigma g+ symmetry is insufficient to account for the experimental value. Calculations carried out of the lowest partial waves of sigma u+ symmetry and Pion u symmetry using the Kohn variational method are described. The contributions to the total cross section from the two equivalent partial waves of Pion u symmetry significantly reduce the discrepancy with experiment up to incident energies of 4 to 5 eV. Comparisons are made with recent R-matrix calculations performed by Danby and Tennyson.

Armour, E. A. G.↗
NASA NTRS1989

Atomic data for opacity calculations. XI - The carbon isoelectronic sequence

Close-coupling calculations are carried out for radiative processes in neutral carbon and a number of carbon-like ions; energy levels, oscillator strengths, and photoionization cross sections have been computed for all bound states of the type 2 s(j)2p(k)nl with n not above 10 and 1 not above 3. The R-matrix method is employed to solve the coupled equations with a ten-state eigenfunction expansion for the parent ion C II and an eight-state expansion for the other boron-like target ions. A number of selected results for oscillator strengths are presented and compared with earlier data, as well as for photoionization cross sections with autoionizing resonance structures. Isoelectronic trends are discussed. The present results for the oscillator strengths of C I and N II are found to differ significantly from some earlier theoretical works for a number of transitions. However, the present C I f values are in excellent agreement with recent calculations and experimental results.

Luo, D.↗
NASA NTRS1990

Collision strengths for dipole-allowed transitions in S II

Calculations of collision strengths for electron-impact excitations of S II from the ground state 3p3 4S0 to excited states 3p4 4P, 3d 4F, 3d 4D, 4s 4P, and 3d 4P were carried out using the R-matrix code described by Berrington et al. (1978) and the NIEM code described by Henry et al. (1981). Results are presented for the thermally averaged collision strengths for the five-state and six-state calculations. Convergence behaviors were examined by comparison with the six-state calculations and the previously obtained two-state calculations. Uncertainties for these transitions were estimated to be within 20 percent, except for the 4S0 - 3p4 4P transition in which a 40 percent uncertainty was estimated.

Ho, Y. K.↗
NASA NTRS1991

Collisional excitation of formaldehyde in 'hot' interstellar molecular regions

Earlier calculations for rotational excitation of formaldehyde by collisions with He atoms are extended to include the lowest 81 rotational levels and kinetic temperatures to 300 K. Calculations are generally based on Green et al. (1978) but coupled differential equations are solved via a modified log-derivative propagator at low energies (Manolopoulos, 1986) and an R-matrix propagator at higher energies (Stechel, Walker, and Light, 1978). Consideration is given to the expected accuracy of the rates for excitation of formaldehyde by collisions with He atoms which are calculated in the present paper and to the expected differences between these rates and those for excitation by H2 molecules which comprise a larger fraction of the interstellar gas. The comparisons performed indicate that, for excitation by He, calculated state-to-state rates are likely to be 50 percent accurate, and total excitation rates, better than 20 percent. For excitation by H2, the rates should be increased by a factor of 2.2.

Green, Sheldon↗
NASA NTRS1992

Rate coefficients for the excitation of infrared and ultraviolet lines in C II, N III, and O IV

New and improved collision strengths and Maxwellian-averaged rate coefficients for temperatures between 1000 and 40,000 K are presented for all the prominent transitions in the spectra of C II, N III, and O IV. The collision strengths show extensive autoionization structures that are delineated in detail and which enhance the rate coefficients for several transitions by a considerable amount. Maxwellian-averaged collision strengths are calculated for all possible fine-structure transitions along the states included in the eigenfunction expansion of the target ion. All calculations are carried out in the close-coupling approximation using the R-matrix method as adapted for the Opacity Project.

Blum, Robert D.↗
NASA NTRS1992

Electron density diagnostics for gaseous nebulae involving the O 4 intercombination lines near 1400 A

Theoretical O IV electron density sensitive emission line ratios, determined using electron impact excitation rates calculated with the R-matrix code, are presented for R(sub 1) = I(1407.4 A)/I(1401.2 A), R(sub 2) = I(1404.8 A)/I(1401.2A), R(sub 3) = I(1399.8 A)/(1401.2 A), and R(sub 4) = I(1397.2 A)/I(1401.2 A). The observed values of R(sub 1)-R(sub 4), measured from high resolution spectra obtained with the International Ultraviolet Explorer (IUE) satellite, lead to electron densities that are compatible, and which are also in good agreement with those deduced from line ratios in other species. This provides observational support for the accuracy of the atomic data adopted in the present calculations.

Keenan, F. P.↗
NASA NTRS1993

Excitation rate coefficients and line ratios for the optical and ultraviolet transitions in S II

New calculations are reported for electron excitation collision strengths, rate coefficients, transition probabilities, and line ratios for the astrophysically important optical and UV lines in S II. The collision strengths are calculated in the close coupling approximation using the R-matrix method. The present calculations are more extensive than previous ones, including all transitions among the 12 lowest LS terms and the corresponding 28 fine-structure levels in the collisional-radiative model for S II. While the present rate coefficients for electron impact excitation are within 10-30 percent of the previous values for the low-lying optical transitions employed as density diagnostics of H II regions and nebulae, the excitation rates for the UV transitions 4S super 0 sub 3/2 - 4Psub 1/2,3/2,5/2 differ significantly from earlier calculations, by up to factor of 2. We describe temperature and density sensitive flux ratios for a number of UV lines. The present UV results are likely to be of interest in a more accurate interpretation of S II emission from the Io plasma torus in the magnetosphere of Jupiter, as well as other UV sources observed from the IUE, ASTRO 1, and the HST.

Cai, Wei↗
NASA NTRS1995

Electron excitation cross sections for the 2s(2)2p(3)4S(O) -- 2s(2)2p(3)2D(O) (forbidden) and 4S(O) -- 2s2p(4) 4P (resonance) transitions in O II

Experimental and theoretical excitation cross sections are reported for the first forbidden transition 4S(O) -- 2S(2)2p(3) 2D(O) (lambda-lambda 3726, 3729) and the first allowed (resonance) transition 4S(O) -- 2s2p(4) 4P(lambda-833) in O II. Use is made of electron energy loss and merged-beams methods. The electron energy range covered is 3.33 (threshold) to 15 eV for the S -- D transition, and 14.9 (threshold) to 40 eV for the S -- P transition. Care was taken to assess and minimize the metastable fraction of the O II beam. An electron mirror was designed and tested to reflect inelastically backscattered electrons into the forward direction to account for the full range of polar scattering angles. Comparisons are made between present experiments and 11-state R-matrix calculations. Calculations are also presented for the 4S(O) -- 2s(2)2p(3)2P(O) (lambda-2470) transition.

Zuo, M.↗
NASA NTRS1995

N IV emission lines in the ultraviolet spectra of gaseous nebulae

Theoretical electron density sensitive emission-line ratios, determined using electron impact excitation rates calculated with the R-matrix code, are presented for R = I(2s(sup 2) (1)S-2s2p 3P(sub 2))/I(2s(sup 2) (1)S-2s2p 3P(sub 1) = 1(1483 A)/I(1486 A) in N IV. These are found to be up to an order of magnitude different from those deduced by previous authors, principally due to the inclusion of excitation rates for transitions among the 2s2p (3)p fine-structure levels. The observed values of R for several planetary nebulae, symbiotic stars and the Cygnus Loop supernova remnant, measured from spectra obtained with the International Ultraviolet Explorer (IUE) satellite and the Hopkins Ultraviolet Explorer (HUT), lead to electron densities which are in excellent agreement with those deduced from line ratios in other species. This provides observational support for the accuracy of the atomic data adopted in the present calculations.

Keenan, F. P.↗