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At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
NASA NTRS1959

Interactions Between Ground-State Nitrogen Atoms and Molecules

Potential-energy curves for nitrogen atom (N-N) interactions corresponding to the X (1)Sigma(sup +, sub g), A (3)Sigma(sup +, sub u), (5)Sigma(sup +, sub g), (7)Sigma(sup +, sub u), B (3) Pi(sub g), C (3)(Pi(su u)and a (1)Pi(sub g) states of the nitrogen molecule N2 as well as curves for the atom-molecules (N-N2) and molecule-molecule (N2-N2) interactions have been calculated. All calculations have been based as nearly as possible on experimental data, including spectroscopically determined vibrational energy levels, scattering cross sections of atomic beams in gases, and measured vibrational relaxation times. In cases where experimental data were not available, approximate quantum-mechanical calculations have been made. Results obtained by these various methods are remarkably consistent with one another and are believed to have good accuracy.

Vanderslice, Joseph T.↗
NASA NTRS1994

Global Dipole Moment Function for the X1 Sigma+ Ground State of CO

We have studied the dipole moment function (DMF) for the X(sup 1)Sigma(sup +) state of CO as a function of the completeness of the one- and n-particle treatments. Our best DMF is obtained using an augmented correlation-consistent quadruple-zeta basis set with external correlation included using the averaged-coupled-pair functional (ACPF) approach from a complete-active-space self-consistent-field zeroth-order reference. The DMF evaluated using the finite-field approach is in far better agreement with the experimentally deduced DMF than all previous theoretical determinations, but systematic differences still remain in the DMF at larger internuclear distances that give rise to significant discrepancies between the theoretical and experimental Einstein coefficients for transitions involving vibrational quantum numbers above about Upsilon=15.

Langhoff, Stephen R.↗
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 NTRS1983

Kinetic modeling of an IBr solar pumped laser

The possibility of using an IBr laser as a solar-energy converter is examined theoretically, and reasons for its choice are given. Broadband absorption results in dissociation with the formation of excited metastable Br atoms, some of which then lase to the ground state Br. The ground state is depopulated by three-body recombination and, more importantly, by exchange reactions which more than compensate for the high quenching in heteronuclear halogen systems. Kinetic modeling indicates lasing is possible in the pulsed mode and possibly in the steady state with a cooled gas flow system. Temperature effects are discussed. The efficiency of the laser approaches 1.2 percent at optical thicknesses large enough for complete absorption of the photons.

Harries, W. L.↗
NASA NTRS2004

Tunable Optical True-Time Delay Devices Would Exploit EIT

Tunable optical true-time delay devices that would exploit electromagnetically induced transparency (EIT) have been proposed. Relative to prior true-time delay devices (for example, devices based on ferroelectric and ferromagnetic materials) and electronically controlled phase shifters, the proposed devices would offer much greater bandwidths. In a typical envisioned application, an optical pulse would be modulated with an ultra-wideband radio-frequency (RF) signal that would convey the information that one seeks to communicate, and it would be required to couple differently delayed replicas of the RF signal to the radiating elements of a phased-array antenna. One or more of the proposed devices would be used to impose the delays and/or generate the delayed replicas of the RF-modulated optical pulse. The beam radiated or received by the antenna would be steered by use of a microprocessor-based control system that would adjust operational parameters of the devices to tune the delays to the required values. EIT is a nonlinear quantum optical interference effect that enables the propagation of light through an initially opaque medium. A suitable medium must have, among other properties, three quantum states (see Figure 1): an excited state (state 3), an upper ground state (state 2), and a lower ground state (state 1). These three states must form a closed system that exhibits no decays to other states in the presence of either or both of two laser beams: (1) a probe beam having the wavelength corresponding to the photon energy equal to the energy difference between states 3 and 1; and (2) a coupling beam having the wavelength corresponding to the photon energy equal to the energy difference between states 3 and 2. The probe beam is the one that is pulsed and modulated with an RF signal.

Kulikov, Igor↗
NASA NTRS1991

A theoretical study of the low-lying states of Ti2 and Zr2

The low-lying states of Ti2 and the valence isoelectronic Zr2 are examined theoretically by means of a multireference configuration-interaction (MRCI) method. MRCI calculations demonstrate that two of the Zr2 states are very low-lying and that the resulting vertical excitation is consistent with the optical spectrum of Zr2. The ground state is predicted for Ti2 on the basis of valence correlation with the MRCI method and the average coupled-pair functional technique. Calculations of the inner-shell correlation effects are estimated and found to lower the 3Delta g state to a ground state, and another to a very low-lying state. The ground state of Ti2 is assigned to 3Delta g since it is lower than the other state at all levels of correlation and is derived from the same atomic asymptote. This conclusion is supported by the lack of an electron-spin resonance signal but contradicts the absence of subcomponents on the Raman spectral lines.

Bauschlicher, Charles W., Jr.↗
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 NTRS1981

Infrared /IR/ spectroscopy in support of atmospheric measurements

In general, the data required for the more abundant species are: (1) linewidths as a function of temperature; (2) line strength measurements obtained at various temperatures when since quantum assignments for the lines are unknown the lower state energy levels are unknown; and (3) line strength measurements of the 'hot' bands and bands of the isotopic species. It is pointed out that an extensive list of line center frequencies and line strengths from 2400 to 3200 per cm of (CH4)4 has recently been added to the Air Force Geophysics Laboratory compilation. Since many of the lines in the list could not be assigned, the laboratory research required measurements of samples at various temperatures in order to experimentally determine the temperature dependence on the line strengths. The 'hot' band here refers to transitions arising from vibrational states other than the ground state. 'Hot' bands are usually near the parent band (arising from the ground state). Very few 'hot' bands are without parent bands.

Toth, R. A.↗
NASA NTRS1994

Probing the antiferromagnetic long-range order with Glauber spin states

It is well known that the ground state of low-dimensional antiferromagnets deviates from Neel states due to strong quantum fluctuations. Even in the presence of long-range order, those fluctuations produce a substantial reduction of the magnetic moment from its saturation value. Numerical simulations in anisotropic antiferromagnetic chains suggest that quantum fluctuations over Neel order appear in the form of localized reversal of pairs of neighboring spins. In this paper, we propose a coherent state representation for the ground state to describe the above situation. In the one-dimensional case, our wave function corresponds to a two-mode Glauber state, when the Neel state is used as a reference, while the boson fields are associated to coherent flip of spin pairs. The coherence manifests itself through the antiferromagnetic long-range order that survives the action of quantum fluctuations. The present representation is different from the standard zero-point spin wave state, and is asymptotically exact in the limit of strong anisotropy. The fermionic version of the theory, obtained through the Jordan-Wigner transformation, is also investigated.

Cabrera, Guillermo G.↗
NASA NTRS1983

Energetic atomic and molecular ions in Saturn's magnetosphere

Voyager 1 and 2 sensor data are analyzed in order to derive the composition, energy spectra, and spatial distribution of energetic ions in the Saturn magnetosphere. In order of abundance, the major species are H, H2(+), He, H3(+), C, and O. The fluxes of all species decreased inside the orbit of Dione, and nearly vanished in the 'slot' region within the orbit of Tethys. Both satellite absorption and precipitation due to pitch angle scattering may be important loss processes in that region. In the outer magnetosphere, photodissociation rapidly destroys a large fraction of the H2(+) ions, but dissociation by impact with neutral H atoms is faster for H2(+) ions in the lowest vibrational state. The ground state lifetime of about 23 days places a limit of about 10-100 days on the mean overall residence time for energetic ions in Saturn's magnetosphere.

Hamilton, D. C.↗
NASA NTRS1990

Low dark current photovoltaic multiquantum well long wavelength infrared detectors

The authors have, for the first time, demonstrated photovoltaic detection for an multiple quantum well (MQW) detector. With a blocking layer, the MQW detector exhibits Schottky I-V characteristics with extremely low dark current and excellent ideality factor. The dark current is 5 times 10(exp -14) A for an 100x100 square micron 10 micron detector at 40 K, 8 to 9 orders of magnitude lower than that of a similar 10 micron MQW detector without blocking layer. The ideality factor is about 1.01 to 1.05 at T = 40 to 80 K. The measured barrier height is consistent with the energy difference between first excited states and ground states, or the peak of spectral response. The authors also, for the first time, report the measured effective Richardson constant (A asterisk asterisk) for the GaAs/AlGaAs heterojunction using this blocking layer structure. The A asterisk asterisk is low approx. 2.3 A/sq cm/K(exp 2).

Wu, C. S.↗
NASA NTRS1992

Magnetic cloud passage at Earth and associated substorm activity

An approach to the study of the solar wind-magnetosphere interaction by signal type, that is, by examining the effect in the magnetosphere of well defined interplanetary structures, is presented. Focus is on the response of the magnetosphere to interplanetary magnetic clouds. Among their properties are: the slow and smooth variation of the magnetic field vector, with fluctuation level well below common interplanetary values; the similarly well behaved bulk flow; the wide range of field and flow parameters; and the longevity of passage (1 to 2 days). If the magnetic cloud is oriented such that a long period of uninterruptedly northward pointing field is followed by a long interval of continuously southward pointing field, then the transition of the magnetosphere from a quiescent state (the 'ground state') to a very active state can be studied, the latter being sustained by continued forcing from the magnetic cloud. A synopsis of the main findings of a recent study in such an interaction is given, concentrating on the substorm activity attending the second part of cloud passage.

Farrugia, C. J.↗
NASA NTRS1994

Galactic oscillations

A stable galaxy, if excited above its ground state, oscillates about that ground state. If it is resonably robust, it can support oscillations of large amplitude. Normal mode oscillations, with surprisingly large amplitudes, have been seen in numerical experiments. Observational evidence shows that real galaxies also oscillate. Galaxies ring like a bell in the experiments, and ringing continues undamped long after initial transients have died out. Their total kinetic energy oscillates with an amplitude as large as 10% of the mean. A fundamental mode dominates. It is homologous expansion/contraction of the entire galaxy (no nodes). Inward or outward velocities due to this mode are sufficiently large in the outer reaches of a galaxy to account for kinematic warps in observed velocity fields. A second spherically symmetrical mode has one node and is important near the center of the galaxy. It may be the driving force behind bulges in spiral galaxies. Two other normal modes have been identified as well. This appears to be the first experimental demonstration of normal mode oscillations within stable galaxy models.

Miller, R. H.↗
NASA NTRS1995

The Low-Lying Electronic States of LiB

The spectroscopic constants for the triplet and singlet states of LiB below about 30 000/ cm are determined using an internally contracted multireference configuration interaction approach in conjunction with [6s 5p 3d 2f] atomic natural orbital basis sets. The ground state is (sup 3)Pi as found in previous work. No excited triplet states are found to be ideal for characterizing the ground state; the (1)(sup 3)Sigma(sup -) state has a transition energy that is too small for many experimental approaches and the (2)(sup 3)Pi and (3)(sup 3)Pi states have bond lengths that are significantly longer than the ground state, resulting in transition intensities that are spread out over many vibrational levels of the ground state.

Ricca, Alessandra↗
NASA NTRS1974

Approximate spin projection of three-component UHF wavefunctions - The states of the pentachlorocyclopentadienyl cation and the croconate dianion, C5O5/2-/

The approximate spin projection method of Amos et al. is extended to handle UHF wave functions having three significant components of differing multiplicity. An expression is given for the energy after single annihilation which differs from that of Amos and Hall. The new expression reproduces the results obtained from a previous exact calculation for which the weights and energies of the components are known. The extended approximate projection method is applied to the pi-electron UHF wave functions for the ground states of the pentachlorocyclopentadienyl cation and the croconate dianion, C5O5(2-). The results indicate a triplet ground state for the former and a singlet ground state for the latter, in agreement with experimental ESR susceptibility measurements for these molecular ions. C5C15(-) cannont be treated by restricted Hartree-Fock theory, due to its open-shell ground state. Incorrect results are obtained for the croconate dianion, if restricted Hartree-Fock theory and singly excited configuration interactions are utilized.

Phillips, D. H.↗