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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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At least 19 records
All sourcesNASA NTRSDOE OSTI
NASA NTRS1995

Theoretical Study of the B(sup 3) Sigma(sup -, sub u) - X(sup3)Sigma(sub g, sup -) and B"(sup 3)Pi(sub u) - X(sup 3)Sigma(sub g, sup -) Band Systems of S(sub 2)

Multireference configuration-interaction (MRCI) wavefunctions and potential energy curves have been calculated for the X(sup 3)Sigma(sub g,sup -), B(sup 3)Sigma(sub u, Sup -) and B"(sup 3)Pi((sub u) states of S(sub 2) using correlation consistent Gaussian basis sets. These wavefunctions are utilized to compute the the transition dipole moments of the B(sup 3)Sigma(sub g, sup -) - X(sup 3) Sigma(sub g, sup -) and B"(sup 3)Pi(sub u) - X(sup 3)Sigma(sub g, sup -) systems. Oscillator strengths, transition probabilities, and radiative lifetimes are computed for the X-B system and comparison is made with experimental data.

Pradhan, Atul D.↗
NASA NTRS2005

Integral cross sections for the direct excitation of the A 3 (sigma) u +, B 3 (pi) g, W 3 (delta) u, B' 3 (sigma) u -, a' 1 (sigma) u -, a 1 (pi) g, w 1 (delta) u, and C 3 (pi) u electronic states in

Integral cross sections for electron impact excitation out of the ground state (X 1(sigma)g +) to the A 3(sigma)u +, B 3(pi)g, W 3(delta)u, B' 3(sigma)u -, a' 1(sigma)u -, a 1(pi)g, w 1(delta)u, and states in N2 are reported at incident energies ranging between 10 and 100 eV. These data have been derived by integrating differential cross sections previously reported by this group. New differential cross section measurements for the a 1(pi)g state at 200 eV are also presented to extend the range of the reported integral cross sections for this state, which is responsible for the emissions of the Lyman-Birge-Hopfield band system (a 1(pi)g (rightwards arrow) X 1(sigma)g +). The present results are compared and critically evaluated against existing cross sec In general, the present cross sections are smaller than previous results at low impact energies from threshold through the excitation function peak regions. These lower cross sections have potentially significant implications on our understanding of UV emissions in the atmospheres of Earth and Titan.

Ultraviolet Imaging Spectograph↗
NASA NTRS2005

Differential Cross Sections for the Electron Impact Excitation of the A(sup 3)(Sigma)(sub u)(sup +), B(sup 3)Pi(sub g), W(sup 3)(Delta)(sub u), B'(sup 3)(Sigma)(sub u)(sup -), a'(sup 1)Sigma(sub u)(sup -), a(sup 1)Pi(sub g), w(sup 1)Delta(sub u), and C(sup 3)Pi(sub u) States of N(sub 2)

Measurements of differential cross sections for the electron-impact excitation of molecular nitrogen from the ground X(sup 1)(Sigma)(sub g)(sup +)(v''=0)level to the A(sup 3)(Sigma)(sub u)(sup +)(v'), B(sup 3)Pi(sub g)(v'), W(sup 3)(Delta)(sub u)(v'),B'(sup 3)(Sigma)(sub u)(sup -)(v'), a(sup 1)(Pi)(sub g)(v'), w(sup 1)(Delta)(sub u)(v'), and C(sup 3)(Pi)(sub u)(v') levels are presented. The data are obtained at the incident energies of 10, 12.5, 15, 17.5, 20, 30, 50, and 100 eV over the angular range of 5(deg)-130(deg) in 5(deg) intervals. The individual electronic state excitation differential cross sections are obtained by unfolding electron energy-loss spectra of molecular nitrogen using available semiempirical Frank-Condon factors. The data are compared to previous measurements and to available theory. We also make several important suggestions regarding future work that, like the present, relies on the unfolding of electron energy-loss spectra for obtaining differential cross sections.

electron impact↗
NASA NTRS1981

Theoretical Treatment of the X(sup 1)Sigma(sup +), A(sup 1)Sigma(sup +), and B(sup 1)Pi states of LiH

Ab initio self-consistent-field plus configuration-interaction calculations are reported for the X(sup 1)Sigma(sup +), A(sup 1)Sigma(sup +), and B(sup 1)Pi states of LiH using a 22(sugma)12(pi)7(delta) function Slater basis set. The resulting dissociation energies, with the experimental values in parentheses, are D(sub e)(X(sup 1)Sigma(sup +)) = 19 972 (20288)/ cm, and D(sub e)(A(sup 1)Sigma(sup +)) = 9042 (8682)/ cm, and D(sup e)(B(sup 1)Pi) = 284 (288) /cm. This is the first ab initio treatment to quantitatively account for the binding in the B(sup 1)Pi state. Calculated dipole moments and electronic transition moments for the X(sup 1)Sigma(sup+)-A(sup 1)Sigma(sup +), X(sup 1)Sigma(sup +)-B((sup 1)Pi, and A(sup 1)Sigma(sup +)- B(sup 1)PI band systems are in excellent agreement with existing theoretical and experimental data. Radiative transition probabilities and lifetimes, including both the bound-bound and bound-free contributions, are computed for all vibrational levels of the A(sup 1)Sigma(sup+) and B(sup 1)Pi states. Comparison with previous results using experimentally based potentials provides insight into the sensitivity of the radiative lifetimes to the detailed nature of the uppermost region of the potentials. Our calculated lifetimes for the lower vibrational levels of the A(sup 1)Sigma(sup +) state are within the experimental uncertainty. Our calculated lifetimes for the three vibrational levels of the B(sup 1)Pi state are in excellent agreement with those of Zemke and Stwalley (values in parentheses), increasing with (upsilon)' from 11.3 (11.3) nsec at (upsilon)' = 0, to 17.0 (17.0) nsec at (upsilon)' = 1, and then to 23.5 (24.0) nsec at (upsilon)' = 2.

Partridge, Harry↗
NASA NTRS1993

A comparison of regional isentropic-sigma and sigma model simulations of the January 1979 Chicago blizzard

In an initial effort in regional numerical weather prediction, results from the University of Wisconsin isentropic-sigma (UW theta-sigma) hybrid model and an 'identical' sigma model are compared. The two main objectives are to demonstrate the capability of the UW theta-sigma model for regional numerical weather prediction and to identify advantages of the hybrid model in simulating atmospheric water vapor transport and precipitation relative to the sigma model. The 72-h simulations produced by the two models extend over a region covering the western Pacific Ocean, North America, and the western Atlantic Ocean. The simulations begin at 0000 UTC 13 January 1979, a period during which an intense Chicago blizzard develops over the central United States. This period also includes the rapid development of a cyclone in the western Pacific Ocean. Results using the Global Weather Experiment (GWE) ECMWF level IIIB data as initial and verification data indicate that both models produce reasonable and similar 72-h simulations, with the UW theta-sigma model mass and momentum distributions being slightly more accurate than the sigma model. Of particular importance for the Chicago blizzard is that the UW theta-sigma model more accurately simulates water vapor transport northward from the Gulf of Mexico and westward from the Atlantic Ocean. As a result, the hybrid model more accurately simulates observed precipitation, especially over the northeastern U.S. and southeastern Canada.

Zapotocny, Tom H.↗
NASA NTRS2008

Experimental and Coupled-channels Investigation of the Radiative Properties of the N2 c4 (sup 1)Sigma+(sub u) - X (sup 1)Sigma+(sub g) Band System

The emission properties of the N2 c(sup prime)(sub 4) (sup 1)Sigma+(sub u) - Chi (sup 1)Sigma+(sub g) band system have been investigated in a joint experimental and coupled-channels theoretical study. Relative intensities of the c(sup prime)(sub 4) (sup 1)Sigma+(sub u)(0) - Chi (sup 1)Sigma+(sub g)(v(sub i)) transitions, measured via electron-impact-induced emission spectroscopy, are combined with a coupled-channel Schroedinger equation (CSE) model of the N2 molecule, enabling determination of the diabatic electronic transition moment for the c(sup prime)(sub 4) (sup 1)Sigma+(sub u) - Chi (sup 1)Sigma+(sub g) system as a function of internuclear distance. The CSE probabilities are further verified by comparison with a high-resolution experimental spectrum. Spontaneous transition probabilities of the c(sup prime)(sub 4) (sup 1)Sigma+(sub u) - Chi (sup 1)Sigma+(sub g) modeling atmospheric emission, can now be calculated reliably.

internuclear distance↗
NASA NTRS1982

The /A 1 Sigma +/ - /X 1 Sigma +/ system of the isotopic lithium hydrides - The molecular constants, potential energy curves, and their adiabatic corrections

The molecular constants and their adiabatic corrections have been determined for the (A 1 Sigma +) - (X 1 Sigma +) system of the isotopic lithium hydrides: (Li-6)H, (Li-7)H, (Li-6)D, and (Li-7)D. Using a fully quantum mechanical variational method, the potential energy curves (IPA potentials) are determined. Extending the variational method, we have obtained for the first time adiabatic corrections of potential energy curves from isotopic spectroscopic data. A significant difference between the potential energy curves of the lithium hydrides and the lithium deuterides has been observed. When Li-6 was replaced by Li-7, a significant difference was only observed for the (A 1 Sigma +) state, but not for the (X 1 Sigma +) state.

Vidal, C. R.↗
NASA NTRS1983

A comparison of methods for computing the sigma-coordinate pressure gradient force for flow over sloped terrain in a hybrid theta-sigma model

In connection with the employment of the sigma coordinates introduced by Phillips (1957), problems can arise regarding an accurate finite-difference computation of the pressure gradient force. Over steeply sloped terrain, the calculation of the sigma-coordinate pressure gradient force involves computing the difference between two large terms of opposite sign which results in large truncation error. To reduce the truncation error, several finite-difference methods have been designed and implemented. The present investigation has the objective to provide another method of computing the sigma-coordinate pressure gradient force. Phillips' method is applied for the elimination of a hydrostatic component to a flux formulation. The new technique is compared with four other methods for computing the pressure gradient force. The work is motivated by the desire to use an isentropic and sigma-coordinate hybrid model for experiments designed to study flow near mountainous terrain.

Johnson, D. R.↗
NASA NTRS1993

A comparison of simulated precipitation by hybrid isentropic-sigma and sigma models

Simulations of dry and moist baroclinic development from 10- and 22-layer hybrid isentropic-sigma coordinate models are compared with those from 11-, 27-, and 35-layer sigma coordinate models. The ability of the models to transport water vapor and simulate equivalent potential temperature is examined. Predictions of the timing, location, and amount of precipitation are compared. Several analytical distributions of water vapor are specified initially. It is shown that when the relative humidity is vertically uniform through a substantial extent of the atmosphere, all the models produce very similar precipitation distributions. However, when water vapor is confined to relatively shallow layers, the ability of the sigma coordinate models to simulate the timing, location, and amount of precipitation is severely compromised.

Johnson, Donald R.↗
NASA NTRS2017

The Effect of the Spin-Forbidden Co((sup 1) Sigma plus) plus O((sup 3) P) Yields CO2 (1 Sigma (sub G) plus) Recombination Reaction on Afterbody Heating of Mars Entry Vehicles

Vibrationally excited CO2, formed by two-body recombination from CO((sup 1) sigma plus) and O((sup 3) P) in the wake behind spacecraft entering the Martian atmosphere reaction, is potentially responsible for the higher than anticipated radiative heating of the backshell, compared to pre-flight predictions. This process involves a spin-forbidden transition of the transient triplet CO2 molecule to the longer-lived singlet. To accurately predict the singlet-triplet transition probability and estimate the thermal rate coefficient of the recombination reaction, ab initio methods were used to compute the first singlet and three lowest triplet CO2 potential energy surfaces and the spin-orbit coupling matrix elements between these states. Analytical fits to these four potential energy surfaces were generated for surface hopping trajectory calculations, using Tully's fewest switches surface hopping algorithm. Preliminary results for the trajectory calculations are presented. The calculated probability of a CO((sup 1) sigma plus) and O((sup 3) P) collision leading to singlet CO2 formation is on the order of 10 (sup -4). The predicted flowfield conditions for various Mars entry scenarios predict temperatures in the range of 1000 degrees Kelvin - 4000 degrees Kelvin and pressures in the range of 300-2500 pascals at the shoulder and in the wake, which is consistent with a heavy-particle collision frequency of 10 (sup 6) to 10 (sup 7) per second. Owing to this low collision frequency, it is likely that CO((sup 1) sigma plus) molecules formed by this mechanism will mostly be frozen in a highly nonequilibrium rovibrational energy state until they relax by photoemission.

CO2 recombination↗
NASA NTRS1978

A shock-tube measurement of the SiO/E 1 Sigma + - X 1 Sigma +/ transition moment

The sum of the squares of the electronic transition moments for the (E 1 Sigma +) - (X 1 Sigma +) band system of SiO has been determined from absorption measurements conducted in the reflected-shock region of a shock tube. The test gas produced by shock-heating a mixture of SiCl4, N2O, and Ar, and the spectra were recorded photographically in the 150-230-nm wavelength range. The values of the sum of the squares were determined by comparing the measured absorption spectra with those produced by a line-by-line synthetic spectrum calculation. The value so deduced at an r-centroid value of 3.0 bohr was 0.86 + or - 0.10 atomic unit.

Park, C.↗
NASA NTRS1983

CASSCF/CI calculations for first row transition metal hydrides - The TiH(4-phi), VH(5-delta), CrH(6-sigma-plus), MnH(7-sigma-plus), FeH(4,6-delta) and NiH(2-delta) states

Calculations are performed for the predicted ground states of TiH(4-phi), VH(5-delta), CrH(6-sigma-plus), MnH(7-sigma-plus), Fett(4,6-delta) and NiH(2-delta). For FeH both the 6-delta and 4-delta states are studied, since both are likely candidates for the ground state. The ground state symmetries are predicted based on a combination of atomic coupling arguments and coupling of 4s(2)3d(n) and 4s(1)3d(n+1) terms in the molecular system. Electron correlation is included by a CASSCF/CI (SD) treatment. The CASSCF includes near-degeneracy effects, while correlation of the 3d electrons in included at the CI level.

Walch, S. P.↗
NASA NTRS1995

The Theoretical Transition Probabilities Between the B(sup 3)Pi(sub g) and the A(sup 3)Sigma(Sup +, sub u), W(sup 3)Delta(sub u), B'(sup 3)Sigma(sup -, sub u) States of N2

The electronic transition moment functions between the B(sup 3)Pi(sub g) and the A(sup 3)Sigma(sup +, sub u), W(sup 3)Delta(sub u), B'(sup 3)Sigma(sup -, sub u) states of N2 are studied using the internally contracted multireference configuration interaction (ICMRCI) method based upon complete active space SCF (CASSCF) reference wave-functions. The dependence of the moments on both the one and n-particle basis sets has been investigated in detail. The calculated radiative lifetimes for the vibrational levels of B(sup 3)Pi(sub g) are in excellent agreement with the most recent measurement of Euler and Pipkin (1983)

Thuemmel, Helmar T.↗
NASA NTRS1973

Radiative lifetimes and band oscillator strengths for metal oxides. II - SiO E 1 Sigma /+/-X 1 Sigma /+/

Use of an electron-beam phase-shift apparatus to obtain the radiative lifetimes for vibrational levels of the SiO E 1 Sigma (+) state. It is found that the radiative lifetimes for the vibrational transitions of the E-X band are independent of the vibrational upper state. The measured phase shifts yield cascade free lifetimes of 10.5 plus or minus 1.1 nsec for v' from 1 to 7. Spectroscopic data from Elander and Lagerqvist (1971) were used to calculate potential curves by the Klein-Dunham procedure, and Franck-Condon factors and r-centroids for the transition were computed.

Elander, N.↗
NASA NTRS1981

Comparison of sigma(o) obtained from the conventional definition with sigma(o) appearing in the radar equation for randomly rough surfaces

A comparison is made of the radar cross section of rough surface calculated in one case from the conventional definition and obtained in the second case directly from the radar equation. The validity of the conventional definition representing the cross section appearing in the radar equation is determined. The analysis is executed in the special case of perfectly conducting, randomly corrugated surfaces in the physical optics limit. The radar equation is obtained by solving for the radiation scattered from an arbitrary source back to a colocated antenna. The signal out of the receiving antenna is computed from this solution and the result put into a form recognizeable as the radar equation. The conventional definition is obtained by solving a similar problem but for backscatter from an incident planewave. It is shown that these tow forms for sigma are the same if the observer is far enough from the surface.

Levine, D. M.↗