Search NASA⌕ Search

SEARCH · Search NASA

Results for “electron-molecule scattering”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 19 records
All sourcesNASA NTRSDOE OSTI
NASA NTRS1985

Inclusion of exact exchange in the noniterative partial-differential-equation method of electron-molecule scattering - Application to e-N2

The noniterative partial-differential-equation (PDE) approach to electron-molecule scattering of Onda and Temkin (1983) is modified to account for the effects of exchange explicitly. The exchange equation is reduced to a set of inhomogeneous equations containing no integral terms and solved noniteratively in a difference form; a method for propagating the solution to large values of r is described; the changes in the polarization potential of the original PDE method required by the inclusion of exact static exchange are indicated; and the results of computations for e-N2 scattering in the fixed-nuclei approximation are presented in tables and graphs and compared with previous calculations and experimental data. Better agreement is obtained using the modified PDE method.

Weatherford, C. A.↗
NASA NTRS1974

Rotational-vibrational coupling in the theory of electron-molecule scattering

The adiabatic-nuclei approximation of vibrational-rotational excitation of homonuclear diatomic molecules can be simply augmented to describe the vibrational-rotational coupling by including the dependence of the vibrational wave function on j. Appropriate formulas are given, and the theory, is applied to e-H2 excitation, whereby it is shown that deviations from the simple Born-Oppenheimer approximation measured by Wong and Schultz can be explained. More important, it can be seen that the inclusion of the j-dependent centrifugal term is essential for transitions involving high-rotational quantum numbers.

Temkin, A.↗
NASA NTRS1979

Two-potential approach for electron-molecular collisions at intermediate and high energies - Application to e-N2 scatterings

A general theoretical approach is proposed for the calculation of elastic, vibrational, and rotational transitions for electron-molecule scattering at intermediate and high-electron-impact energies. In this formulation, contributions to the scattering process come from the incoherent sum of two dominant potentials: a short-range shielded nuclear Coulomb potential from individual atomic centers, and a permanent/induced long-range potential. Application to e-N2 scattering from 50-500 eV incident electron energies has yielded good agreement with absolutely calibrated experiments. Comparisons with other theoretical approaches are made. The physical picture as well as the general features of electron-molecule scattering process are discussed within the framework of the two-potential approach.

Choi, B. H.↗
NASA NTRS1975

Hybrid theory and calculation of e-N2 scattering

A theory of electron-molecule scattering was developed which was a synthesis of close coupling and adiabatic-nuclei theories. The theory is shown to be a close coupling theory with respect to vibrational degrees of freedom but is a adiabatic-nuclei theory with respect to rotation. It can be applied to any number of partial waves required, and the remaining ones can be calculated purely in one or the other approximation. A theoretical criterion based on fixed-nuclei calculations and not on experiment can be given as to which partial waves and energy domains require the various approximations. The theory allows all cross sections (i.e., pure rotational, vibrational, simultaneous vibration-rotation, differential and total) to be calculated. Explicit formulae for all the cross sections are presented.

Chandra, N.↗
NASA NTRS1976

Hybrid theory and calculation of e-N2 scattering

A theory of electron-molecule scattering is developed which is a synthesis of close-coupling and adiabatic-nuclei theories. Specifically, the theory is close-coupling with respect to vibrational degrees of freedom and adiabatic-nuclei with respect to rotation. It can be applied to any number of partial waves required; the remaining ones can be calculated purely in one or the other approximation. A theoretical criterion based on fixed-nuclei calculations is given which indicates those partial waves and energy domains requiring the various approximations. The theory allows all cross sections (pure rotational, vibrational, simultaneous vibration-rotation, differential, and total) to be calculated, and explicit formulas for all these cross sections are given. The theory is applied to low-energy e-N2 scattering. The fixed-nuclei results are such that the criterion shows clearly that vibrational close coupling is necessary, but only for the Pi sub g partial wave. It is found that the close-coupling calculation for this wave gives rise to the substructure as well as the gross structure of the 2.4-eV resonance and that vibrational excitation cross sections are about twice as large as previously inferred.

Chandra, N.↗
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 NTRS1979

Close-coupling calculations with an INDOX/1s static potential, semiclassical exchange, and a semi-empirical polarisation potential for electron-CO2 elastic scattering and rotational excitation

A semiempirical molecular-orbital method for modelling the effective potential for electron-molecule scattering is applied to elastic scattering and rotational excitation of CO2 at 20 eV impact energy. Agreement with experiment is reasonably good. The calculated rotationally summed integral cross section is 67.8 a sub 0 squared.

Onda, K.↗
NASA NTRS1987

Inclusion of electron correlation for the target wave function in low- to intermediate-energy e-N2 scattering

In a recent calculation, an exact exchange method was developed for use in the partial-differential-equation approach to electron-molecule scattering and was applied to e-N2 scattering in the fixed-nuclei approximation with an adiabatic polarization potential at low energies (0-10 eV). Integrated elastic cross sections were calculated and found to be lower than experiment at energies both below and above the Pi(g) resonance. It was speculated at that time that improved experimental agreement could be obtained if a correlated target representation were used in place of the uncorrelated one. The present paper implements this suggestion and demonstrates the improved agreement. These calculations are also extended to higher energies (0-30 eV) so asd to include the Sigma(u) resonance. Some discrepancies among the experiments and between experiment and the various calculations at very low energy are noted.

Weatherford, C. A.↗
DOE OSTI2025

Overset-Grid Method with Smooth Orbital Partitioning for Molecular Scattering Calculations

To solve molecular photoionization and electron scattering problems, we use an overset-grid representation of electronic continuum functions, which has an extended central spherical grid that overlaps small spherical grids (subgrids) centered on each atom of a polyatomic molecule. Here, in this work, we present an improved algorithm that smoothly partitions the total wave function between the central grid and the atomic subgrids. The smooth partitioning allows one to use approximately one-fourth the number of partial waves on the central grid compared to our previous implementation with switching functions. The resulting numerical method for treating electron scattering and photoionization of polyatomic molecules combines the accuracy and flexibility of pure numerical grid representations with the rapid convergence of hybrid combinations of atom-centered basis-set expansions and grid methods. The overset-grid representation is implemented using the complex Kohn variational principle for scattering and photoionization amplitudes. The faster convergence with respect to the number of central grid partial waves is demonstrated and accuracy is verified by comparisons with the previous implementation and with far more computationally demanding single-center numerical expansions in electron-molecule scattering and photoionization calculations on the neon dimer (Ne 2 ) system, carbon tetrafluoride (CF 4 ) molecule, and the pyridine (C 5 H 5 N) molecule in the static-exchange approximation.

Molecules↗
NASA NTRS1981

Elastic scattering and rotational excitation of a polyatomic molecule by electron impact - Acetylene

Differential, integral, momentum transfer, and partial cross sections have been calculated for elastic scattering and rotational excitation of C2H2 by 10-eV electrons. The effective potential includes static, exchange, and polarization interactions calculated by the INDOX/1s method and the semiclassical exchange approximation with adiabatic polarization at large electron-molecule distances. The scattering is treated by well converged rotational close coupling using the centrifugal dominant scheme to select the channels included and including up to 32 coupled channels for a given total angular momentum. The calculated integral cross sections for pure elastic scattering and rotation excitation are 54.5 and 41.4 a(0)squared, respectively. These are much larger than the values (34.4 and 18.6 a(0)squared) previously (Onda and Truhlar, 1979) calculated for the isoelectronic molecule N2, at this energy. This illustrates how the greater spatial extent of C2H2 greatly increases the cross sections for pure elastic and rotationally inelastic scattering.

Thirumalai, D.↗
NASA NTRS1986

Studies of electron-molecule collisions - Applications to e-H2O

Elastic differential and momentum transfer cross sections for the elastic scattering of electrons by H2O are reported for collision energies from 2 to 20 eV. These fixed-nuclei static-exchange cross sections were obtained using the Schwinger variational approach. In these studies the exchange potential is directly evaluated and not approximated by local models. The calculated differential cross sections, obtained with a basis set expansion of the scattering wave function, agree well with available experimental data at intermediate and larger angles. As used here, the results cannot adequately describe the divergent cross sections at small angles. An interesting feature of the calculated cross sections, particularly at 15 and 20 eV, is their significant backward peaking. This peaking occurs in the experimentally inaccessible region beyond a scattering angle of 120 deg. The implication of this feature for the determination of momentum transfer cross sections is described.

Brescansin, L. M.↗
NASA NTRS1983

Electron scattering by molecules. II - Experimental methods and data

Experimental techniques for measuring electron-molecule collision cross sections are briefly summarized. A survey of the available experimental cross section data is presented. The emphasis here is on elastic scattering, rotational, vibrational and electronic excitations, total electron scattering, and momentum transfer in the few eV to few hundred eV impact energy range. Reference is made to works concerned with high energy electron scattering, innershell and multi-electron excitations, conicidence methods and electron scattering in laser fields.

Trajmar, S.↗