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Stallcop, J. R.

Publications and source records attributed to Stallcop, J. R..

At least 19 records
All sourcesNASA NTRSDOE OSTI
NASA NTRS1990

Collision integrals and high temperature transport properties for N-N, O-O, and N-O

Accurate collision integrals for the interactions of N(4S0) + N(4S0), O(3P) + O(3P), and N(4S0) + O(3P) are reported. These are computed from a semiclassical formulation of the scattering using the best available representations of all of the potential energy curves needed to describe the collisions. Spectroscopic curves and other accurate measured data are used where available; the results of accurate ab initio electronic structure calculations are used to determine the remaining potential curves. The high-lying states are found to give the largest contributions to the collision cross sections. The nine collision integrals needed to determine transport properties to second order are tabulated for translational temperatures in the range 250-100,000 K. The viscosity, thermal conductivity, diffusion coefficient, and thermal diffusion factor for a gas composed of nitrogen and oxygen atoms in thermal equilibrium have been calculated. It is found that the second-order contribution to the transport properties is small. Graphs of these transport properties for various mixture ratios are presented for temperatures in the range 5000-15,000 K.

Levin, E.↗
NASA NTRS1989

Collision integrals and high temperature transport properties for N-N, O-O, and N-O

Accurate collision integrals are reported for the interactions of N(4 S 0) + N(4 S 0), O(3 P), and N(4 S 0) + O(3 P). These are computed from a semiclassical formulation of the scattering using the best available representations of all of the potential energy curves needed to describe the collisions. Experimental RKR curves and other accurate measured data are used where available; the results of accurate ab initio electronic structure calculations are used to determine the remaining potential curves. The high-lying states are found to give the largest contributions to the collision cross sections. The nine collision integrals, needed to determine transport properties to second order, are tabulated for translational temperatures in the range 250 K to 100,000 K. These results are intended to reduce the uncertainty in future predictions of the transport properties of nonequilibrium air, particularly at high temperatures. The viscosity, thermal conductivity, diffusion coefficient, and thermal diffusion factor for a gas composed of nitrogen and oxygen atoms in thermal equilibrium are calculated. It was found that the second order contribution to the transport properties is small. Graphs of these transport properties for various mixture ratios are presented for temperatures in the range 5000 to 15000 K.

Levin, E.↗
NASA NTRS1988

High temperature transport properties of air - N-O interaction energies and collision integrals

Potential curves for the higher-lying states of NO are used together with a general scattering code to compute accurate values of transport collision integrals for N(4S/0/)-O(3P) interactions. It is found that the major contribution to the collision integrals comes from these higher-lying states of NO. New values of the collision integrals for N(4S/0/)-N(4S/0/) and O(3P)-O(3P) interactions are computed as well. The tabulations of the collision integrals cover a broad range of temperatures from 250 to 100,000 K and can be used to determine transport properties such as viscosity, thermal conductivity, and the diffusion coefficient to the second order.

Levin, E.↗
NASA NTRS1987

High temperature transport properties of air

A general computer code was developed to allow calculation of atom-atom and ion-atom transport collision integrals from accurate potential energy curves described by a set of discrete data points for a broad range of scattering conditions. This code is based upon semiclassical approximations that properly account for quantum mechanical behavior such as tunneling effects near a barrier maximum, resonance charge exchange, and nuclear symmetry effects. Transport collision integrals were determined for N-N, O-O, N(+)-N, and O(+)-O interactions from complete sets of accurate potential functions derived from combined experimental and ab initio structure calculations. For the O-O case, this includes results for excited states. The calculated values of the N(+)-N and O(+)-O resonance charge exchange cross section Q(ex) agree well with measurements from beam experiment that are available at high energies where the diffusion cross section Q(d) satisfies Q(d) approximately equal to 2Q(ex).

Levin, E.↗
NASA NTRS1986

N(+)-N and O(+)-O interaction energies, dipole transition moments, and transport cross sections

Complete sets of ion-atom interaction energies have been computed for nitrogen and oxygen with accurate large scale structure calculations. The computed energies agree well with the accurate potential curves available from spectroscopic measurement. The state functions from the nitrogen calculations have been applied to determine the transition moment for all allowed dipole transitions. These results can be combined to compute a detailed radiation spectrum such as that required to define the highly nonequilibrium environment of aeroassisted orbital transfer vehicle (AOTV). The long-range interaction energies have been used to determine the ion-atom resonance charge exchange cross sections that are important for transport processes such as diffusion. A calculation to determine reliable transport properties for energies that include the AOTV temperature range from these computed properties is described.

Partridge, H.↗
NASA NTRS1985

N(+)-N long-range interaction energies and resonance charge exchange

The aerothermodynamic studies of proposed space missions require atmospheric charge-transfer data. N2(+) eigenstate energies are calculated with use of the complete-active-space self-consistent-field method with an extended Gaussian basis set. The N(+)-N charge-exchange cross section, determined from these energies, agrees with merged-beam measurements. This contradicts the previous theoretical conclusion. A simple physical description of the long-range interaction is presented and should expedite future charge-transfer studies.

Stallcop, J. R.↗
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 NTRS1981

Theoretical calculation of low-lying states of NaAr and NaXe

Potential curves as well as dipole moments and linking transition moments are calculated for the ground X 2 Sigma + and low lying excited A 2 Pi, B 2 Sigma +, C 2 Sigma +, (4) 2 Sigma +, (2) 2 Pi and (1) 2 Delta states of NaAr and NaXe. Calculations are performed using a self-consistent field plus configuration-interaction procedure with the core electrons replaced by an ab initio effective core potential. The potential curves obtained are found to be considerably less repulsive than the semiempirical curves of Pascale and Vandeplanque (1974) and to agree well with existing experimental data, although the binding energies of those states having potential minima due to van der Waals interactions are underestimated. Emission bands are also calculated for the X 2 Sigma + - C 2 Sigma + excimer transitions of NaAr and NaXe using the calculated transition moments and potential curves, and shown to agree well with experiment on the short-wavelength side of the maximum.

Laskowski, B. C.↗
NASA NTRS1980

Computational study of alkali-metal-noble gas collisions in the presence of nonresonant lasers - Na + Xe + h/2/pi/omega sub 1 + h/2/pi/omega sub 2 system

The collision of Na with Xe in the presence of both the rhodamine-110 dye laser and the Nd-glass laser is investigated within a quantum-mechanical close-coupled formalism, utilizing ab initio potential curves and transition dipole matrix elements. Both one- and two-photon processes are investigated; the Na + Xe system is not asymptotically resonant with the radiation fields, so that these processes can only occur in the molecular collision region. The one-photon processes are found to have measurable cross sections at relatively low intensities; even the two-photon process has a significant section for field intensities as low as 10 MW/sq cm.

Devries, P. L.↗
NASA NTRS1980

Na + Xe collisions in the presence of two nonresonant lasers

Na+Xe collisions in the presence of two distinct laser fields (rhodamine 110 and Nd:glass) are investigated with reference to the response to nonresonant radiation of alkali metals collisionally perturbed by a buffer gas. It is found that the excited Na-asterisk (4s)+Xe state is produced with a measurable cross section due to two-photon absorption with field intensities as low as 10 MW/sq cm.

De Vries, P. L.↗
NASA NTRS1976

Adequacy of classical inverse bremsstrahlung theory for low-temperature plasmas

The authors examine those plasma heating conditions under which a theory more accurate than the classical inverse bremsstrahlung theory should be used to predict absorption coefficients when laser energy is injected into the plasma. A correlation plot for measured absorption coefficients at three laser wavelengths versus those calculated by quantum mechanical theory yields a correlation coefficient for the least-squares fit of 0.994. A plot of the ratio of the quantum-mechanically corrected electron ion inverse bremsstrahlung absorption coefficient to that calculated by classical methods versus plasma temperature shows that at around 20 eV and above the differences between classical and quantum predictions are negligible, but significant errors could arise from application of classical theories to lower-temperature plasmas. Some recent experiments in the literature are shown to be worthy of reinterpretation in this light.

Billman, K. W.↗
NASA NTRS1975

Inelastic scattering in atom-diatomic molecule collisions. II - Effect of rotation on vibrational transition

Rotational and vibrational transitions in a diatomic molecule caused by collisions with an atom are analyzed by a semiclassical method for conditions where the rotational transitions can be handled well by the sudden approximation and the vibrational transitions belong to the adiabatic regime. The contribution to the vibrational transition probability from the correction, which takes the finite value of the spacing between rotational energy levels into account, is examined.-

Stallcop, J. R.↗
NASA NTRS1974

Inelastic scattering in atom-diatomic molecule collisions. I - Rotational transitions in the sudden approximation

The impact parameter method and the sudden approximation are applied to determine the total probability of inelastic rotational transitions arising from a collision of an atom and a homonuclear diatomic molecule at large impact parameters. An analytical approximation to this probability is found for conditions where the electron exchange or overlap forces dominate the scattering. An approximate upper bound to the range of impact parameters for which rotational scattering can be important is determined. In addition, an estimate of the total inelastic cross section is found at conditions for which a statistical model describes the scattering well. The results of this analysis are applied to Ar-O2 collisions and may be readily applied to other combinations of atoms and molecules.

Stallcop, J. R.↗