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Green, S.

Publications and source records attributed to Green, S..

At least 55 records · Page 3
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NASA NTRS1978

Detection of the C4H radical toward IRC plus 10216

Four emission doublets in the millimeter-wave spectrum of IRC plus 10216 are identified as successive rotational transitions of the linear butadiynyl radical (C4H). The identifications are made on the basis of the agreement to within about 1 part in 1000 between the observed rotation constant of C4H and the value obtained from a Hartree-Fock calculation. A rough estimate of the amounts of C4H and C3N in the molecular envelope of IRC plus 10216 is given. The results indicate that C4H seems to be the more abundant species by about a factor of 4.

Guelin, M.↗
NASA NTRS1978

Effect of molecular anisotropy on beam scattering measurements

Within the energy sudden approximation, the total integral and total differential scattering cross sections are given by the angle average of scattering cross sections computed at fixed rotor orientations. Using this formalism the effect of molecular anisotropy on scattering of He by HCl and by CO is examined. Comparisons with accurate close coupling calculations indicate that this approximation is quite reliable, even at very low collision energies, for both of these systems. Comparisons are also made with predictions based on the spherical average of the interaction. For HCl the anisotropy is rather weak and its main effect is a slight quenching of the oscillations in the differential cross sections relative to predictions of the spherical averaged potential. For CO the anisotropy is much stronger, so that the oscillatory pattern is strongly quenched and somewhat shifted. It appears that the sudden approximation provides a simple yet accurate method for describing the effect of molecular anisotropy on scattering measurements.

Goldflam, R.↗
NASA NTRS1978

Collisional excitation of interstellar formaldehyde

Previous calculations for rates of excitation of ortho-H2CO by collisions with He have been extended to higher rotational levels and kinetic temperatures to 80 K. Rates for para-H2CO have also been computed. Pressure-broadening widths for several spectral lines have been obtained from these calculations and are found to agree with recent data within the experimental uncertainty of 10%. Excitation of formaldehyde by collisions with H2 molecules is also discussed.

Green, S.↗
NASA NTRS1978

Collisional excitation of interstellar molecules - Linear molecules CO, CS, OCS, and HC3N

Rates for excitation of CO, CS, OCS, and HC3N by collisions with He atoms and H2 molecules are presented. These have been obtained from extensive theoretical calculations using methods of known reliability. In general, rates necessary for modeling interstellar molecular clouds with kinetic temperatures to 100 K have been included. Methods for fitting these rates in more compact form are discussed.

Green, S.↗
NASA NTRS1978

Collisional excitation of interstellar molecules - H2

Cross sections for the important rotational transitions in molecular hydrogen collisions are presented for rotational levels to j = 11 and energies to 20,000 K. These have been obtained from extensive theoretical calculations. The resulting cross sections are fitted to a simple polynomial in the energy, and the coefficients are tabulated for easy utilization.

Green, S.↗
NASA NTRS1978

The coupled states approximation for scattering of two diatoms

The paper presents a detailed development of the coupled-states approximation for the general case of two colliding diatomic molecules. The high-energy limit of the exact Lippman-Schwinger equation is applied, and the analysis follows the Shimoni and Kouri (1977) treatment of atom-diatom collisions where the coupled rotor angular momentum and projection replace the single diatom angular momentum and projection. Parallels to the expression for the differential scattering amplitude, the opacity function, and the nondiagonality of the T matrix are reported. Symmetrized expressions and symmetrized coupled equations are derived. The present correctly labeled coupled-states theory is tested by comparing its calculated results with other computed results for three cases: H2-H2 collisions, ortho-para H2-H2 scattering, and H2-HCl.

Heil, T. G.↗
NASA NTRS1978

Rotational inelasticity in high-energy H2-H2 collisions

Rotational cross sections for transitions in the H2-H2 system have been calculated for energies up to about 2.0 eV and for rotor levels up to j = 11 in the effective potential approximation. The cases of para H2-para H2, ortho H2-ortho H2 and ortho H2-para H2 are considered. Correlations and trends in the cross sections have been examined, and it is shown that the high-energy collisions are dominated by coupling effects. The results of this analysis also suggest that the collision process may be profitably viewed as a diffusion of probability among the levels.

Ramaswamy, R.↗
NASA NTRS1978

Computational test of the infinite order sudden approximation for excitation of linear rigid rotors by collisions with atoms

The infinite order sudden approximation for excitation of linear rigid rotors by collisions with atom is tested by comparing integral state-to-state cross sections with accurate close coupling and coupled states results. The systems studied are HCl-Ar, HCl-He, CO-He, HCN-He, CS-H2 and OCS-H2. With the exception of diatomic hydrides (e.g., HCl) which have atypically large rotational constants the method is found to be very accurate to remarkably low collision energies. This approximation should generally be extremely useful for thermal energy collisions.

Green, S.↗
NASA NTRS1977

On the factorization and fitting of molecular scattering information

The reported analysis is based on the factored IOS T-matrix. It is shown that line shape measurements may be used over a range of temperatures to evaluate inelastic scattering cross sections. Basic factorization or parameterization relations are derived by considering the wavefunction equations. The parameterization of cross sections is considered, taking into account the differential scattering amplitude and cross section, integral cross sections, phenomenological cross sections for general relaxation processes, and viscosity and diffusion cross sections. Thermal averages and rates are discussed, giving attention to integral cross sections and rates, and general phenomenological cross sections. The results of computational studies are also presented.

Goldflam, R.↗
NASA NTRS1977

Infinite order sudden approximation for rotational energy transfer in gaseous mixtures

Rotational energy transfer in gaseous mixtures is analyzed within the framework of the infinite order sudden (IOS) approximation, and a new derivation of the IOS from the coupled states Lippman-Schwinger equation is presented. This approach shows the relation between the IOS and coupled state T matrices. The general IOS effective cross section can be factored into a finite sum of 'spectroscopic coefficients' and 'dynamical coefficients'. The evaluation of these coefficients is considered. Pressure broadening for the systems HD-He, HCl-He, CO-He, HCl-Ar, and CO2-Ar is calculated, and results based on the IOS approximation are compared with coupled state results. The IOS approximation is found to be very accurate whenever the rotor spacings are small compared to the kinetic energy, provided closed channels do not play too great a role.

Goldflam, R.↗
NASA NTRS1977

Rotational excitation of linear molecules by collisions with atoms - Comparison of classical and quantum methods

Exact quantum results for the rotational excitation of rigid linear molecules by collisions with atoms are compared with classical trajectory results. The systems studied are CO-He, CS-H2, OCS-H2, HCl-He, and HCl-Ar at collision energies up to 500/cm. Total cross sections and state to state rate constants are compared. The classical results are found to be in good agreement with the quantum results on the average. Differences arising from the existence of purely quantum effects are clearly evident, but consistent and predictable. Two methods of extracting state selective information from moments of the classical distribution are examined and found to be less reliable than the usual histogram method. In conjunction with previous comparisons of classical and quantum results these calculations provide a useful measure of the limitations and reliability of classical trajectories.

Chapman, S.↗
NASA NTRS1977

Indirect observation of unobservable interstellar molecules

It is suggested that the abundances of neutral nonpolar interstellar molecules unobservable by radio astronomy can be systematically determined by radio observation of the protonated ions. As an example, observed N2H(+) column densities are analyzed to infer molecular nitrogen abundances in dense interstellar clouds. The chemistries and expected densities of the protonated ions of O2, C2, CO2, C2H2, and CH4 are then discussed. Microwave transition frequencies for HCO2(+) and C2H3(+) are estimated, and a preliminary astronomical search for HCO2(+) is described.

Herbst, E.↗
NASA NTRS1977

Comment of fitting ab initio intermolecular potentials for scattering calculations

The angular dependence of the interaction between two rigid linear rotors is considered, and one of the two expansions in current use is shown to be inappropriate. Interpolation of tabulated radial interactions is also discussed, and numerical tests are presented which demonstrate the accuracy of Lagrange and spline algorithms as a function of the spacing between points.

Green, S.↗
NASA NTRS1977

Validity of approximate methods in molecular scattering. III - Effective potential and coupled states approximations for differential and gas kinetic cross sections

Two dimensionality-reducing approximations, the j sub z-conserving coupled states (sometimes called the centrifugal decoupling) method and the effective potential method, were applied to collision calculations of He with CO and with HCl. The coupled states method was found to be sensitive to the interpretation of the centrifugal angular momentum quantum number in the body-fixed frame, but the choice leading to the original McGuire-Kouri expression for the scattering amplitude - and to the simplest formulas - proved to be quite successful in reproducing differential and gas kinetic cross sections. The computationally cheaper effective potential method was much less accurate.

Monchick, L.↗
NASA NTRS1977

Rotational excitation in collisions between two rigid rotors - Alternate angular momentum coupling and pressure broadening of HCl by H2

In order to compute relaxation 'cross sections' for molecule-molecule collisions, it is convenient to employ a coupled angular-momentum representation which differs from that generally used. An explicit expression for collision-induced spectral pressure broadening in this representation is given, and this is used to examine the difference between para- and ortho-H2 for broadening of HCl.

Green, S.↗
NASA NTRS1977

Low-temperature rotational relaxation in gaseous H2 and D2

Various potentials have been used for generating scattering cross sections for rotational transitions in hydrogen isotope systems. Low-temperature rates were calculated and the relaxation times compared with the results of sound absorption experiments. It is seen that the existing potentials could still be improved since they do not exactly reproduce the experimental results.

Ramaswamy, R.↗
NASA NTRS1977

Theoretical study of the butadiynyl and cyanoethynyl radicals - Support for the identification of C3N in IRC + 10216

Quantum-mechanical calculations, using the matrix Hartree-Fock model, have been performed for the butadiynyl and cyanoethynyl radicals. A rotation constant of 4753 MHz is calculated for C4H, while for C3N the value 4955 MHz is obtained. These may be compared with the rotation constant of 4947.5 MHz derived from the recently observed doublets in the millimeter-wave spectrum of IRC + 10216, suggesting the cyanoethynyl radical as the carrier species of these lines. The electric dipole moment and hyperfine coupling constants of both species are predicted.

Wilson, S.↗