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Results for “Multichannel quantum defect theory”

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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NASA NTRS1991

Dissociative recombination of the ground state of N2(+)

Large-scale calculations of the dissociative recombination cross sections and rates for the v = 0 level of the N2(+) ground state are reported, and the important role played by vibrationally excited Rydberg states lying both below and above the v = 0 level of the ion is demonstrated. The large-scale electronic wave function calculations were done using triple zeta plus polarization nuclear-centered-valence Gaussian basis sets. The electronic widths were obtained using smaller wave functions, and the cross sections were calculated on the basis of the multichannel quantum defect theory. The DR rate is calculated at 1.6 x 10 to the -7th x (Te/300) to the -0.37 cu cm/sec for Te in the range of 100 to 1000 K, and is found to be in excellent agreement with prior microwave afterglow experiments but in disagreement with recent merged beam results. It is inferred that the dominant mechanism for DR imparts sufficient energy to the product atoms to allow for escape from the Martian atmosphere.

Guberman, Steven L.↗
NASA NTRS1991

The generation of O(1S) from the dissociative recombination of O2(+)

The multichannel quantum defect theory (MQDT) method and large scale wave functions are applied to the calculation of the cross sections and rates for dissociative recombination of O2(+) along the 1Sigma-u(+) dissociative potential. Indirect dissociative recombination is accounted for by simultaneously including both the vibronic and electronic coupling to the intermediate Rydberg resonances. An enhanced MQDT approach involving a second-order K matrix is described. Cross sections and rates for the lowest three vibrational levels of the ion are reported. The shapes of the cross sections are discussed in terms of Fano's profile index. It is found that, for each of the three ion vibrational levels, the intermediate Rydberg resonances reduce the dissociative recombination rate below the direct recombination rate. Just above threshold, resonances with centers below threshold play an important role.

Guberman, Steven L.↗
NASA NTRS1993

Electron-ion continuum-continuum mixing in dissociative recombination

In recent calculations on the dissociative recombination (DR) of the v=1 vibrational level of the ground state of N2(+), N2(+)(v=1) + e(-) yields N + N, we have observed an important continuun-continuum mixing process involving the open channels on both sides of N2(+)(v=1) + e(-) yields N2(+)(v=0) + e(-). In vibrational relaxation by electron impact (immediately above) the magnitude of the cross section depends upon the strength of the interaction between these continua. In DR of the v=1 ion level, these continua can also interact in the entrance channel, and the mixing can have a profound effect upon the DR cross section from v=1, as we illustrate in this paper. In our theoretical calculations of N2(+) DR using multichannel quantum defect theory (MQDT), the reactants and products in the two above equations are described simultaneously. This allows us to calculate vibrational relaxation and excitation cross sections as well as DR cross sections. In order to understand the mixing described above, we first present a brief review of the prior results for DR of the v=0 level of N2(+).

Guberman, Steven L.↗
NASA NTRS1989

Introduction to dissociative recombination

Dissociative recombination (DR) of molecular ions with electrons has important consequences in many areas of physical science. Ab-initio calculations coupled with resonant scattering theory and multichannel quantum defect studies have produced detailed results illuminating the role of ion vibrational excitation, the quantum yields of the DR products, and the role of Rydberg states. The theoretical and experimental results are discussed.

Guberman, Steven L.↗
NASA NTRS1991

Theoretical studies of important processes in planetary and comet atmospheres

This is the fifth semi-annual progress report describing research on dissociative recombination reactions in planetary and comet atmospheres. The Appendix has two papers that describe NASA supported research. Both papers have been recently accepted for publication. The first paper, 'The Generation of O(S-1) from the Dissociative Recombination of O2(+)', describes in detail the Multichannel Quantum Defect (MQDT) theory used for the calculation of dissociative recombination (DR) cross sections and rates. The application to the generation of the upper state of the atomic oxygen green line emission is of great importance to the modelling of planetary atmospheres. The second paper in the Appendix, 'Dissociative Recombination of the Ground State of N2(+)', applies the methods described in the first paper to N2(+). We find remarkable agreement with the prior microwave afterglow experiments for both the total recombination rate and for its electron temperature dependence. However, the results disagree with recent merged beams results which gave cross sections that are a factor of five below the microwave afterglow experiments and the current results. DR of N2(+) is an important mechanism for generating energetic N atoms which can escape the atmosphere of Mars. Currently we are also continuing additional work on the DR of O2(+) which is aimed at calculating both the total DR rate as a function of ion vibrational level and the rate for production of O(D-1).

Guberman, Steven L.↗