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NASA NTRS1997

The Role of Conical Intersections in Electronic Quenching of a State OH by H2 and N2

Lester and coworkers have experimentally characterized complexes of OH in the X and A states with H2 and N2. Recently, we have carried out ab initio calculations of relevant portions of the ground state and excited state potential energy surfaces for these systems, including the conical intersection regions, which are responsible for electronic quenching of the A state of OH by H2 and N2. Both of these systems have weakly bound complexes in the X state and strongly bound complexes in the A state. The OH-H2 complex is T-shaped, while the OH-N2 complex is collinear. In both cases the H end of OH is oriented toward the H2 or N2 molecule, respectively. Rotation of the OH about its center of mass involves only a small barrier and rotation by 1800 so that the 0 end of OH is oriented toward the H2 or N2 molecule leads to conical intersections with the ground state surface. Since there is about 95 kcal/mol of available energy after crossing to the ground state surface, chemical reactions on the ground state surface are possible, in addition to electronic quenching. In the case of OH-H2, the conical intersection is much lower in energy than the OH (A state) + H2 asymptotic energy and the A state complex can be characterized as a hanging well on the upper cone of the conical intersection. Passage through the conical intersection places the system on the ground state potential energy surface with the possibility of going to OH (X state) + H2 (i.e. electronic quenching) or to H2O + H (reaction). For OH-N2, the A state complex is also a hanging well on the upper cone of the conical intersection, but the conical intersection is only slightly below the OH (A state) + H2 asymptotic energy. Passage through the conical intersection can lead to OH (X state) + N2 (i.e. electronic quenching), but so far reactive pathways have not been found.

Walch, Stephen P.↗

NASA NTRS1995

Anomalous Symmetries Of The Rovibrational Levels of HO2: Consequences Of A Conical Intersection

We show that the geometric phase arising from a conical intersection of the lowest potential energy surfaces of HO2 causes its bending vibrational wavefunctions to be double valued, which allows them to be locally symmetric on one side of the intersection and locally antisymmetric on the other. The material of the proposed publication was reviewed and the technical content will not reveal any information not already in the public domain and will not give any foreign industry or government a competitive advantage.

Barclay, V. J.↗

NASA NTRS1991

Cometary implications of the internal energy distributions of the C2 and C3 radicals produced in the photolysis of the C2H and C3H2

The C2 and C3 radicals are prominent emission in the visible region of cometary spectra. Observational evidence exists that suggests these radicals are formed as granddaughter fragments in the photolysis of more stable molecules. Likely candidates for these parent molecules ar C2H2, C3H4 (allene), and CH3C2H (propyne). Recent laboratory studies were performed on all of these parent molecules and they indicate that they can indeed produce the observed cometary radicals. In the case of C2H2, the laboratory evidence suggest that C2 is formed via the following mechanisms: (1) C2H2 + photon(193 nm) yields C2H + H; and (2) C2H + photon(193 nm) yields C2 + H. Evidence is presented to show that the C2 radical produced in the second reaction occurs in a variety of electronic, vibrational, and rotational states. It is argued that this is a result of conical intersections in the potential energy curves and the density of states associated with these curves. Since this is a property of the C2H radical similar initial product state distributions are expected to occur in comets. This means that any models of the C2 emission may have to start off with rotationally excited C2 radicals in both the singlet and the triplet manifolds. When C3H4 (allene) and CH3C2H (propyne) were photolyzed, the C3 radical is formed. In the allene case, laboratory evidence shows that the C3 radical is formed via the following mechanism: (1) C3H4 + photon(193 nm) yields C3H2 + H2; and (2) C3H2 + photon(193 nm) yields C3 + H2. More C3 is formed in the case of allene than in the propyne case, even though the absorption cross section for propyne is a factor of 2 larger. This suggests that competing dissociation pathways are present during the photolysis of propyne that are not available to allene. The observed quantum state distributions of the C3 product were the same for both parent molecules, indicating that the same intermediate state is involved. These observations can be understood if the excited propyne formed in the initial absorption step isomerizes to excited allene before it dissociates to the same daughter compound. This postulate was tested by comparing RRKM calculations of the isomerization rate of excited propyne versus the decomposition rate to other products.

Jackson, William M.↗

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 NTRS2011

Spectroscopy of Isolated Prebiotic Nucleobases

We use multiphoton ionization and double resonance spectroscopy to study the excited state dynamics of biologically relevant molecules as well as prebiotic nucleobases, isolated in the gas phase. Molecules that are biologically relevant to life today tend to exhibit short excited state lifetimes compared to similar but non-biologically relevant analogs. The mechanism is internal conversion, which may help protect the biologically active molecules from UV damage. This process is governed by conical intersections that depend very strongly on molecular structure. Therefore we have studied purines and pyrimidines with systematic variations of structure, including substitutions, tautomeric forms, and cluster structures that represent different base pair binding motifs. These structural variations also include possible alternate base pairs that may shed light on prebiotic chemistry. With this in mind we have begun to probe the ultrafast dynamics of molecules that exhibit very short excited states and search for evidence of internal conversions.

Svadlenak, Nathan↗

NASA NTRS1987

Composite Piston-Cap Structure

Design eliminates thermal stress between composite cap and metal piston. New, conically surfaced, composite piston-cap structure, passively retained in metallic piston, made from carbon/carbon material, machined to shape. Shape includes conical faces, conical extensions intersect at common vertex on cylindrical axis of piston body, allowing thermal-stress-free retention of cap at all temperatures. When assembly heated or cooled, metal expands or contracts radially from coincident vertex. Where metal makes contact with carbon/carbon cap, snugly fitting conical faces slide without interference. Since metal body free to expand, no thermal stress produced in metal body or carbon/carbon cap.

Taylor, Allan↗

NASA NTRS1975

Holographic flow visualization within a rotating compressor blade row

Rapid double-pulsed holographic techniques were used to visualize the shock configurations in the tip region of a lightly loaded, high tip speed fan stage. The holograms showed the passage shock emanating from the blade leading edge, a moderately strong conical shock originating at the intersection of the part span shroud leading edge and the blade suction surface, and a second conical shock originating at the intersection of the part span shroud and the blade pressure surface. Due to a limited viewing angle, the bow waves upstream of the rotor could not be observed, and only limited details of the trailing edge shocks were obtained. Reasonable details of the shock patterns were obtained from holograms which were made without extensive rig modifications. Results indicate that larger viewing windows and and holographic plates would permit a wider viewing angle and give much more coverage of the regions of interest. Also, shorter time delay for double-pulsed holograms is also desirable, and would minimize blade movement and give clearer holograms.

Benser, W. A.↗

NASA NTRS1973

Holographic studies of shock waves within transonic fan rotors

Pulsed laser holographic interferometry has been applied to the detection of shock patterns in the outer span regions of high tip speed transonic rotors. The first holographic approach used ruby laser light reflected from a portion of the centerbody just ahead of the rotor. These holograms showed the bow wave patterns upstream of the rotor and the shock patterns just inside the blade row near the tip. Much of the region of interest was in the shadow of the blade leading edge and could not be visualized. The second holographic approach, on a different rotor, used light transmitted diagonally across the inlet annulus past the centerbody. This approach gave a more extensive view of the region bounded by the blade leading and trailing edges, by the part span shroud and by the blade tip. These holograms showed the passage shock emanating from the blade leading edge and a moderately strong conical shock originating at the intersection of the part span shroud leading edge and the blade suction surface. Reasonable details of the shock patterns were obtained from holograms which were made without extensive rig modifications.

Benser, W. A.↗

NASA NTRS1974

Holographic studies of shock waves within transonic fan rotors

NASA has funded two separate contracts to apply pulsed laser holographic interferometry to the detection of shock patterns in the outer span regions of high tip speed transonic rotors. The first holographic approach used ruby laser light reflected from a portion of the centerbody just ahead of the rotor. These holograms showed the bow wave patterns upstream of the rotor and the shock patterns just inside the blade row near the tip. The second holographic approach, on a different rotor, used light transmitted diagonally across the inlet annulus past the centerbody. This approach gave a more extensive view of the region bounded by the blade leading and trailing edges, by the part span shroud and by the blade tip. These holograms showed the passage shock emanating from the blade leading edge and a moderately strong conical shock originating at the intersection of the part span shroud leading edge and the blade suction surface.

Benser, W. A.↗

NASA NTRS1980

Some important geometrical features of conic-section-generated offset reflector antennas

Geometrical characteristics of conic-section-generated offset reflectors are studied in a unified fashion. Some unique geometrical features of the reflector rim constructed from the intersection of the reflector surface and a cone or cylinder are explored in detail. It is found that the intersection curve (rim) of the rotationally generated conic-section reflector surface and a circular cone with its tip at the focal point is always a planar curve and has a circular projection on the focal plane only for the offset parabolic reflector. Furthermore, in this case, the line going through the center of the circle, parallel to the focal axis, and the central axis of the cone do not intersect the reflector surface at the same point. Numerical results are presented to demonstrate some unique features of offset parabolic reflectors.

Jamnejad-Dailami, V.↗

NASA NTRS1985

Adaptive mesh solution for supersonic conical flow in a rectilinear inlet

Solutions for the inviscid and viscous supersonic conical flow in a complete rectilinear inlet consisting of four planes intersecting at arbitrary wedge and sweep angles are obtained. To compute the flow on a specially constructed mesh, a three-dimensional flow solver ARC3D is used. It is shown that a single-pass mesh re-adaptation procedure can be used to obtain improved shock capture without the necessity of modifying the flow code, provided that the flow solver works in curvilinear coordinates and is restartable. Results computed by the method show good agreement with experimental measurements and previous calculations.

Kerlick, G. D.↗

NASA NTRS1977

Comparison of numerical and experimental 'conical' flow fields in supersonic corners with compression and/or expansion

The flow field produced by the intersection of two plane solid surfaces in a supersonic stream is a complex interference flow. These flows can be fully compressive, fully expansive, or of mixed compression-expansion nature. This paper presents a comparison of the experimentally obtained flow-field structure in an axial corner with that predicted numerically by using a shock-capturing finite-difference method. The effect of sweep and surface deflection are evaluated, and the general influence of each is presented for the three classes of corner flow. The results show that the numerical method is a valuable aid in understanding the flow structure for simple configurations. In addition, confidence in the numerical method is gained for use in solving more general three-dimensional configurations where the flow is nonconical and several wave interaction may be presented.

Anderson, D. A.↗

NASA NTRS1993

Quasiconical free interaction between a swept shock and a turbulent boundary layer

Previous observations that fin-generated interactions are quasi-conical in nature were further confirmed by surface pressure measurements spanning Mach 2.5-3.5, which encompassed unseparated through strongly separated interactions. For strongly separated interactions in which the shock wave is bifurcated into a lambda-foot structure, the conical free interaction hypothesis was validated through an appropriate scaling of the far-field surface pressure distribution. The behavior of the lambda-foot structure, such as the decrease of the slope of the separation shock with interaction strength, was explained by invoking the conical free interaction hypothesis. Through the conical free interaction hypothesis, it was further shown that the triple-shock intersection behaves in a complicated manner with changes in interaction strength.

Lu, Frank K.↗

NASA NTRS1984

Center of mass estimation in closed vortices - A verification in principle and practice

The problem of tracking closed mesoscale vortices using center of mass estimation techniques is studied. Three estimators are evaluated using data from a warm core Gulf Stream ring. The comparisons show that a method based on the intersection of perpendicular bisectors and one using a least-squares fit of a conic section perform comparably. The perpendicular bisector algorithm is used in conjunction with a Gaussian ring model and a star-shaped survey pattern to produce an expected error curve as a function of vortex translation, survey speed and vortex size. For typical ring parameters, center estimation is usually possible to within + or - 5 km. The feasibility of using differing data sets to construct a history of ring motion based on a coordinate system moving with the ring is also investigated. In this way, the validity of using satellite-derived data and drifter trajectories to estimate the center of mass of a mesoscale feature is assessed. The results of the analysis demonstrate that the location of the deeper structure of the ring and the surface expression are sufficiently well correlated to permit dynamically relevant calculations based on surface measurements. It is shown that satellite-derived data can be used to approximate the center of mass trajectory to within the error in the individual center estimates for the period analyzed. The Lagrangian-drifter-derived centers are offset from the center of mass trajectory in a manner consistent with kinematic arguments.

Hooker, S. B.↗

NASA NTRS2010

Ground and Space Radar Volume Matching and Comparison Software

This software enables easy comparison of ground- and space-based radar observations. The software was initially designed to compare ground radar reflectivity from operational, ground based Sand C-band meteorological radars with comparable measurements from the Tropical Rainfall Measuring Mission (TRMM) satellite s Precipitation Radar (PR) instrument. The software is also applicable to other ground-based and space-based radars. The ground and space radar volume matching and comparison software was developed in response to requirements defined by the Ground Validation System (GVS) of Goddard s Global Precipitation Mission (GPM) project. This software innovation is specifically concerned with simplifying the comparison of ground- and spacebased radar measurements for the purpose of GPM algorithm and data product validation. This software is unique in that it provides an operational environment to routinely create comparison products, and uses a direct geometric approach to derive common volumes of space- and ground-based radar data. In this approach, spatially coincident volumes are defined by the intersection of individual space-based Precipitation Radar rays with the each of the conical elevation sweeps of the ground radar. Thus, the resampled volume elements of the space and ground radar reflectivity can be directly compared to one another.

Morris, Kenneth↗

NASA NTRS1975

Internal and external axial corner flows

The inviscid, internal, and external axial corner flows generated by two intersecting wedges traveling supersonically are obtained by use of a second-order shock-capturing, finite-difference approach. The governing equations are solved iteratively in conical coordinates to yield the complicated wave structure of the internal corner and the simple peripheral shock of the external corner. The numerical results for the internal flows compare favorably with existing experimental data.

Kutler, P.↗

NASA NTRS1973

Numerical solution for the inviscid supersonic flow in the corner formed by two intersecting wedges.

The inviscid, interference corner flow generated by two intersecting wedges immersed in a supersonic stream is obtained by use of a second-order, shock-capturing, finite-difference approach. The governing equations are solved iteratively in conical coordinates to yield the flow structure consisting of multiple shock and slip surfaces. The numerical results for shock wave and slip surface position and structure, pitot pressure traverses, and surface pressure distributions are compared with experimental data obtained over a wide range of Reynolds numbers. The comparisons show the best agreement with the high Reynolds number (greater than 3,000,000) results for which the boundary layer is turbulent.

Kutler, P.↗

NASA NTRS1977

Flow-field surveys on the windward side of the NASA 040A space shuttle orbiter at 31 deg angle of attack and Mach 20 in helium

Pitot pressure and flow angle distributions in the windward flow field of the NASA 040A space shuttle orbiter configuration and surface pressures were measured, at a Mach number of 20 and an angle of attack of 31 deg. The free stream Reynolds number, based on model length, was 5.39 x 10 to the 6th power. Results show that cores of high pitot pressure, which are related to the body-shock-wing-shock intersections, occur on the windward plane of symmetry in the vicinity of the wing-body junction and near midspan on the wing. Theoretical estimates of the flow field pitot pressures show that conical flow values for the windward plane of symmetry surface are representative of the average level over the entire lower surface.

Ashby, G. C., Jr.↗