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14 records
All sourcesNASA NTRSDOE OSTI
NASA NTRS1977

Comment on the relation between the nonadiabatic coupling and the complex intersection of potential energy curves

Simple relations are discussed that provide a correspondence between the complex intersection of two potential surfaces and the nonadiabatic coupling matrix element between those surfaces. These are key quantities in semiclassical and quantum mechanical theories of collision induced electronic transitions. Within the two state approximation, the complex intersection is shown to be directly related to the location and magnitude of the peak in the nonadiabatic coupling. Two cases are considered: the avoided crossing between two potential surfaces; and the spin orbit interaction due to a P-2 halogen atom. Comparisons are made between the results of the two-state model and the results of ab initio quantum chemical calculations.

Jaffe, R. L.↗
NASA NTRS1977

Comment on the relation between the nonadiabatic coupling and the complex intersection of potential energy curves

Simple relations are discussed that provide a correspondence between the complex intersection of two potential surfaces and the nonadiabatic coupling matrix element between those surfaces. These are key quantities in semiclassical and quantum-mechanical theories of collision-induced electronic transitions. Within the two-state approximation, the complex intersection is shown to be directly related to the location and magnitude of the peak in the nonadiabatic coupling. Two cases have been considered: (1) the avoided crossing between two potential surfaces, and (2) the spin-orbit interaction due to a 2P halogen atom. Comparisons are made between the results of the two-state model and the results of ab initio quantum chemical calculations.

Jaffe, R. L.↗
NASA NTRS1987

Electron attachment in F2 - Conclusive demonstration of nonresonant, s-wave coupling in the limit of zero electron energy

Dissociative electron attachment to F2 has been observed in the energy range 0-140 meV, at a resolution of 6 meV (full width at half maximum). Results show conclusively a sharp, resolution-limited threshold behavior consistent with an s-wave cross section varying as sq rt of epsilon. Two accurate theoretical calculations predict only p-wave behavior varying as the sq rt of epsilon. Several nonadiabatic coupling effects leading to s-wave behavior are outlined.

Chutjian, A.↗
NASA NTRS2006

Quenching of Excited Na due to He Collisions

The quenching and elastic scattering of excited Sodium by collisions with Helium have been investigated for energies between 10(exp -13) eV and 10 eV. With the ab initio adiabatic potentials and nonadiabatic radial and rotational couplings obtained from multireference single- and double-excitation configuration interaction approach, we carried out scattering calculations by the quantum-mechanical molecular-orbital close-coupling method. Cross sections for quenching reactions and elastic collisions are presented. Quenching and elastic collisional rate coefficients as a function of temperature between 1 micro-K and 10,000 K are also obtained. The results are relevant to modeling non-LTE effects on Na D absorption lines in extrasolar planets and brown dwarfs.

Lin, C. Y.↗
NASA NTRS1990

Thermal interaction between an impinging hot jet and a conducting solid surface

Powered-lift aircraft may produce severe high-temperature environments which are potentially damaging to a landing surface or the aircraft. The interaction betweean the high temperature flow field and a nonadiabatic landing surface is analyzed with a coupled computational fluid dynamics/solid thermal conduction computer code, HOTJET. The HOTJET code couples time-accurate, implicit, factored solution schemes for the governing fluid dynamics equations (Reynolds-averaged Navier-Stokes equations) to the unsteady thermal conduction equation, which governs heat flux within a solid. HOTJET is validated against exact solutions to the thermal conduction and Navier-Stokes equations. First-of-a-kind results are included which show the impact of surface material properties on the fluid physics and the coupled fluid/material thermal fields.

Abeloff, P. A.↗
NASA NTRS1986

Transition to unstable ion flow in parallel electric fields

The stability of ionospheric O(+)-H(+) outflows accelerated by a nonambipolar parallel electric field is considered under conditions where the ion motion initially develops adiabatically and the ambient plasma is vertically stratified with an effective temperature that increases with altitude. Such conditions are expected near the bottom of the auroral acceleration region where ion and electron streaming instabilities first develop. It is shown for a particular equilibrium profile that the differentially accelerated ion flows become unstable within about 100 km from their entry point in the acceleration region. At O(+)/H(+) density ratios less than about 9, the instability is dominated by a violent H(+)-O(+) two-stream interaction which couples the O(+) and H(+) acoustic modes, and which mediates a transition to nonadiabatic acceleration. At higher altitudes and/or larger O(+)/H(+) density ratios, a much weaker resonant instability exists, which is driven by the relative drift between electrons and O(+) or H(+) ions. The results suggest that the H(+)-O(+) two-stream instability may be a viable mechanism for heating upflowing auroral ions.

Bergmann, R.↗
NASA NTRS1994

Comparative pulsation calculations with OP and OPAL opacities

Comparative linear nonadiabatic pulsation calculations are presented using the OPAL and Opacity Project opacities. The two sets of opacities include effects due to intermediate coupling and fine structure as well as new abundances. We used two mass luminosity (M-L) relations, one standard (BIT), and one employing substantial convective core overshoot (COV). The two sets of opacities cannot be differentiated on the basis of the stellar pulsation calculations presented here. The BIT relation can model the beat and bump Cepheids with masses between 4 and 7 solar mass, while if the overshoot relation is used, masses between 2 and 6 solar mass are required. In the RR Lyrae regime, we find the inferred masses of globular cluster RRd stars to be little influenced by the choice of OPAL or OP. Finally, the limited modeling we have done is not able to constrain the Cepheid M-L relation based upon period ratios observed in the beat and bump stars.

Kanbur, Shashi M.↗
NASA NTRS1982

Effects of internal heat transfer on the structure of self-similar blast waves

An analysis of the problem of self-similar, nonadiabatic blast waves, where both conduction and radiation are allowed to take place, show the problem to be reducible to the integration of a system of six coupled nonlinear ordinary differential equations. Consideration of these equations shows that although radiation tends to produce uniform fields through temperature gradient attenuation, all the energy carried by radiation is deposited on the front and the bounding shock becomes increasingly overdriven. When conduction is taken into account, the distribution of gasdynamic parameters in blast waves in the case of Rosseland diffusion radiation is more uniform than in the case of the Planck emission radiation.

Ghoniem, A. F.↗
NASA NTRS1993

The quantum dynamics of electronically nonadiabatic chemical reactions

Considerable progress was achieved on the quantum mechanical treatment of electronically nonadiabatic collisions involving energy transfer and chemical reaction in the collision of an electronically excited atom with a molecule. In the first step, a new diabatic representation for the coupled potential energy surfaces was created. A two-state diabatic representation was developed which was designed to realistically reproduce the two lowest adiabatic states of the valence bond model and also to have the following three desirable features: (1) it is more economical to evaluate; (2) it is more portable; and (3) all spline fits are replaced by analytic functions. The new representation consists of a set of two coupled diabatic potential energy surfaces plus a coupling surface. It is suitable for dynamics calculations on both the electronic quenching and reaction processes in collisions of Na(3p2p) with H2. The new two-state representation was obtained by a three-step process from a modified eight-state diatomics-in-molecules (DIM) representation of Blais. The second step required the development of new dynamical methods. A formalism was developed for treating reactions with very general basis functions including electronically excited states. Our formalism is based on the generalized Newton, scattered wave, and outgoing wave variational principles that were used previously for reactive collisions on a single potential energy surface, and it incorporates three new features: (1) the basis functions include electronic degrees of freedom, as required to treat reactions involving electronic excitation and two or more coupled potential energy surfaces; (2) the primitive electronic basis is assumed to be diabatic, and it is not assumed that it diagonalizes the electronic Hamiltonian even asymptotically; and (3) contracted basis functions for vibrational-rotational-orbital degrees of freedom are included in a very general way, similar to previous prescriptions for locally adiabatic functions in various quantum scattering algorithms.

Truhlar, Donald G.↗
NASA NTRS1980

Combustion at reduced gravitational conditions

The theoretical structures needed for the predictive analyses and interpretations for flame propagation and extinction for clouds of porous particulates are presented. Related combustion theories of significance to reduced gravitational studies of combustible media are presented. Nonadiabatic boundaries are required for both autoignition theory and for extinction theory. Processes that were considered include, pyrolysis and vaporization of particulates, heterogeneous and homogeneous chemical kinetics, molecular transport of heat and mass, radiative coupling of the medium to its environment, and radiative coupling among particles and volume elements of the combustible medium.

Berlad, A. L.↗
NASA NTRS1988

Adiabaticity and nonadiabaticity in bimolecular outer-sphere charge transfer reactions

A model for outer-sphere bimolecular electron transfer reactions is presented which is based on a rate expression correct in the adiabatic, nonadiabatic, and intermediate dynamical regimes for an overdamped solvent coordinate. A complete discussion of the time-scale separations needed to define a bimolecular rate for these electron transfer reactions is given. Bimolecular reaction rates are predicted to display distinct solvent and electronic coupling dependencies, defined by a few experimentally variable parameters.

Beratan, David N.↗
NASA NTRS1992

A new diabatic representation of the coupled potential energy surfaces for Na(3p P-2) + H2 yields Na(3s S-2) + H2 or NaH + H

A diabatic representation is presented of the coupled potential-energy surfaces for Na(3p P-2) + H2 yields Na (3s S-2) + H2 or NaH + H. The representation is designed to yield, upon diagonalization, realistic values for the two lowest energy adiabatic states at both asymptotes of the chemical reaction as well as near the conical intersection in the three-body interaction region. It is economical to evaluate and portable. It is suitable for dynamics calculations on both the quenching process and the electronically nonadiabatic chemical reaction.

Halvick, Philippe↗
NASA NTRS1976

Turbulence measurements in hypersonic shock-wave boundary-layer interaction flows

Turbulent intensity and Reynolds shear stress measurements are presented for two nonadiabatic hypersonic shock-wave boundary-layer interaction flows, one with and one without separation. These measurements were obtained using a new hot-wire probe specially designed for heated flows. Comparison of the separated and attached flows shows a significant increase above equilibrium values in the turbulent intensity and shear stress downstream of the interaction region for the attached case, while for the separated case, the turbulent fluxes remain close to equilibrium values. This effect results in substantial differences in turbulence lifetime for the two flows. We propose that these differences are due to a coupling between the turbulent energy and separation bubble unsteadiness, a hypothesis supported by the statistical properties of the turbulent fluctuations.

Mikulla, V.↗
NASA NTRS1976

Turbulence measurements in hypersonic shock-wave boundary-layer interaction flows

Turbulent intensity and Reynolds shear stress measurements are presented for two nonadiabatic hypersonic shock-wave boundary-layer interaction flows, one with and one without separation. These measurements were obtained using a new hot-wire probe specially designed for heated flows. Comparison of the separated and attached flows shows a significant increase above equilibrium values in the turbulent intensity and shear stress downstream of the interaction region for the attached case, while for the separated case, the turbulent fluxes remain close to equilibrium values. This effect results in substantial differences in turbulence lifetimes for the two flows. It is proposed that these differences are due to a coupling between the turbulent energy and separation bubble unsteadiness, a hypothesis supported by the statistical properties of the turbulent fluctuations.

Mikulla, V.↗