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At least 271 records · Page 15

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NASA NTRS1985

N2(+) bound quartet and sextet state potential energy curves

The N2(+) potential energies have been determined from a complete active space self-consistent field calculation with active 2s and 2p electrons. A (6s 4p 3d 1f) Gaussian basis set was used together with additional higher angular momentum and diffuse functions. The calculated potential energy curves for the states 4Sigma(mu)(+), 4Pi(g), and 6Sigma(g)(+), for which there are no spectroscopic observations, are presented. The corresponding spectroscopic constants have been determined from a polynomial curve fit to the computed energies near the well minima and are shown. The 6Sigma(g)(+) state is found to be significantly bound, with a minimum at 1.72 A.

Partridge, H.↗

NASA NTRS1985

Differential scattering cross sections for collisions of 0.5-, 1.5-, and 5.0-keV helium atoms with He, H2, N2, and O2

This paper reports the first results of an experimental program established to provide cross section data for use in modeling various atmospheric processes. Absolute cross sections, differential in the scattering angle, have been measured for collisions of 0.5-, 1.5-, and 5.0-keV helium atoms with He, H2, N2, and O2 at laboratory scattering angles between 0.1 deg and 5 deg. The results are the sums of cross sections for elastic and inelastic scattering of helium atoms; charged collision products are not detected. Integration of the differential cross section data yields integral cross sections consistent with measurements by other workers. The apparatus employs a position-sensitive detector for both primary and scattered particles and uses a short target cell with a large exit aperture to ensure a simple and well-defined apparatus geometry.

Newman, J. H.↗

NASA NTRS1986

Absolute intensities and self-, N2-, and air-broadened Lorentz halfwidths for selected lines in the nu3 band of (C-12)H3D from measurements with a tunable diode laser spectrometer

Absolute intensities and self-, air- and N2-broadened half-widths have been determined for the first time for individual lines in the nu3(A1) band of (C-12)H3D near 7.6 microns from measurements of individual vibration-rotation lines using a tunable diode laser spectrometer. The intensity measurements are believed to be accurate to within three percent. Within experimental uncertainties, equal broadening efficiencies are found for both air and nitrogen. Self-broadened half-widths determined for three transitions yield an average half-width value of 0.803 + or -0.0010/cm/atm at 296 K.

Malathy Devi, V.↗

NASA NTRS1986

Differential cross sections for scattering of 0.5-, 1.5-, and 5.0-keV hydrogen atoms by He, H2, N2, and O2

This paper reports measurements of absolute cross sections, differential in angle, for scattering of 0.5-, 1.5-, and 5.0-keV hydrogen atoms by He, H2, N2, and O2 at laboratory scattering angles between 0.1 and 5 deg. The measured cross sections are the sums of those for elastic and inelastic collisions having a fast H atom product and are needed for calculating energy transfer to the upper atmosphere from precipitating ring current particles.

Newman, J. H.↗

NASA NTRS1987

Line mixing in a N2-broadened CO2 Q branch observed with a tunable diode laser

Line-mixing effects have been observed in the infrared Q branch of the (11/1/0,03/1/0)I-00/0/0 band of CO2 at 2076/cm. A tunable diode laser spectrometer was used to record spectra of CO2 broadened by N2 and O2 at total pressures ranging from 100 to 720 torr. The observed absorption coefficients are up to 65 percent lower than those calculated using an isolated Lorentzian line approximation. A simple energy gap scaling law is used to determine the off-diagonal relaxation matrix elements from the known pressure-broadening coefficients. The spectra calculated using these matrix elements reproduces the observed absorption coefficients to within several percent.

Gentry, Bruce↗

NASA NTRS1987

Differential cross sections for scattering of 0.5-, 1.5-, and 5.0 keV oxygen atoms by He, N2, and O2

This paper reports measurements of absolute scattering cross sections, differential in angle, for collisions of ground-state oxygen atoms with He, N2, and O2. Data are presented for scattering of 0.5-, 1.5-, and 5.0-keV oxygen-atom projectiles in the range of laboratory frame angles between 0.06 and 5 deg. These measurements provide information relevant to calculations of the aeronomic consequences of O(+) precipitation in the earth's upper atmosphere.

Schafer, D. A.↗

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.↗

NASA NTRS1987

The calculation of high-temperature equilibrium and nonequilibrium specific heat data for N2, O2 and NO

Specific heat data for high-temperature air species are needed to compute the temperature and enthalpy of gas mixtures in aerothermodynamics flowfield calculations. Accurate data are known only for temperatures under 6000 K, but are required for temperatures exceeding 25,000 K. In the present study, CP data are computed for N2, O2 and NO. The calculations are based on summations over all the vibration-rotation energy levels for all known bound electronic states. Estimates are made for the error introduced by the neglect of possible additional high-lying electronic states. In addition, a scheme for the partitioning of the internal energy into vibrational, rotational and electronic contributions is presented which consistently accounts for the nonseparable nature of the various energy modes. The multitemperature specific heat data are recommended for use in nonequilibrium flowfield models.

Jaffe, Richard L.↗

NASA NTRS1987

Air broadening of the hydrogen halides. I - N2-broadening and shifting in the HCl fundamental

The resolvent operator formalism of Kolb, Griem (1964), and Baranger (1962) is used to determine the widths and shifts of the fundamental band vibration-rotation lines of HCl under N2 pressure. Time-development operator matrix elements are evaluated accounting for all bilinear and second order anisotropic terms, in addition to isotropic effects to all orders. The method employs the use of a parabolic trajectory model and explicit velocity averaging. The major contributions to the linewidths are found to arise from dipole-quadrupole, quadrupole-quadrupole, and vibrationally dependent isotropic dispersion forces. Good overall agreement is found between calculated and measured widths and linewidths over a 163-295 K temperature range.

Looney, J. P.↗

NASA NTRS1987

Schwinger multichannel study of the 2Pi(g) shape resonance in N2

The results of a study on electron-target correlations in the 2Pi(g) shape resonance of elastic e-N2 scattering, using the Schwinger multichannel formulation, are reported. The effects of basis set, orbital representation, and closed-channel-configurations are delineated. The different roles of radial and angular correlations are compared.

Huo, Winifred M.↗

NASA NTRS1987

Correlation effects in elastic e-N2 scattering

The Schwinger multichannel formulation has been applied to study the role of electron correlation in low-energy e-N2 scattering. For the five nonresonant partial-wave channels studied here, angular correlation is found to be much more important than radial correlation. The calculated total and differential cross sections agree well with experiment except for the differential cross sections at 1.5 eV.

Huo, Winifred M.↗

NASA NTRS1987

Theoretical study of the N2(+) Meinel system

Atomic natural orbital Gaussian basis sets and large complete-active-space self-consistent field/multireference configuration-interaction wave functions are used to determine the potential curves for the X 2Sigma(+) sub g and A 2Pi sub u states of N2(+). The dependence of the electronic transition moment between the two states on internuclear distance is accurately determined, and is shown to differ significantly from previous determinations. These theoretically determined lifetimes agree with experimental time-of-flight data within stated experimental error bars.

Langhoff, Stephen R.↗

NASA NTRS1988

A variable conductance gas switch for intermediate temperature operation of liquid He/liquid N2 cryostats

A technique for establishing a stable intermediate temperature stage in liquid He/liquid N2 double vessel cryostats is described. The tertiary cold stage, which can be tuned to any temperature between 10 and 60 K, is ideal for cooling IR sensors for use in astronomy and physics applications. The device is called a variable-conductance gas switch. It is essentially a small chamber, located between the cold stage and liquid helium cold-face, whose thermal conductance may be controlled by varying the pressure of helium gas within the chamber. A key feature of this device is the large range of temperature control achieved with a very small (less than 10 mW) heat input from the cryogenic temperature control switch.

Rayner, J. T.↗

NASA NTRS1988

Theoretical study of the first and second negative systems of N2(+)

Extended Gaussian basis sets and large CASSCF/multireference CI wave functions are used in theoretical determination of the potential curves for the X 2Sigma(+)g, B 2Sigma(+)g, C 2Sigma(+)u, (1) 2Delta(u), (2) 2Delta(u), 4Pi(u), and 2Sigma(-)u states of N2(+). The results, including the radial dependence of the electronic transition moments, the Einstein coefficients, the radiative lifetimes, and the crossing points between selected states, are presented in extensive tables and graphs and discussed in detail.

Langhoff, Stephen R.↗

NASA NTRS1988

Electron scattering distributions as a probe of adsorbate orientation - CO and N2

The differential cross section for elastic electron scattering by adsorbed CO and N2 is calculated. The dependence of this cross section on the azimuthal angle of detection depends on the molecular orientation and can be used to differentiate between a molecule lying flat on the surface, a tilted molecule, and an upright one. For molecules lying flat on the surface, the orientation of the molecular axis and of the C and O atoms with respect to the plane of incidence of the electron can be determined.

Nagano, S.↗

NASA NTRS1988

Pressure broadening of NO2, CF2Cl2, HDO and HOOH by O2 and N2 in the millimeter wave region

The pressure-broadening coefficients of four molecules of atmospheric significance (NO2, CF2Cl2, HDO and HOOH) have been measured in the millimeter wave region. For each species, two transitions near 230 GHz were broadened by both N2 and O2, for a total of 16 different pressure-broadening measurements. Intercomparisons among the results of these measurements, as well as recent more extensive measurements on HNO3, are considered.

Goyette, Thomas M.↗

NASA NTRS1989

Theoretical characterization of the minimum energy path for hydrogen atom addition to N2 - Implications for the unimolecular lifetime of HN2

Results are reported from CASSCF externally contracted CI ab initio computations of the minimum-energy path for the addition of H to N2. The theoretical basis and numerical implementation of the computations are outlined, and the results are presented in extensive tables and graphs and characterized in detail. The zero-point-corrected barrier for HN2 dissociation is estimated as 8.5 kcal/mol, and the lifetime of the lowest-lying quasi-bound vibrational state of HN2 is found to be between 88 psec and 5.8 nsec (making experimental observation of this species very difficult).

Walch, Stephen P.↗

NASA NTRS1989

Bonding in zerovalent Ni compounds - NiN2 and Ni(N2)4 compared with NiCO and Ni(CO)4

Calculations are carried out on NiN2, which may be considered a prototypical metal surface-ligand system. A large Gaussian basis set and an MCPF treatment of electron correlation are used. Consideration is also given to the 2Sigma(+) states of NiN2(-), NiCO(-), and NiN2(+), the low-lying 2Delta and 2Pi states of NiN2(+), and the 1A1 states of Ni(CO)4 and Ni(N2)4.

Bauschlicher, Charles W., Jr.↗