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All sourcesNASA NTRSDOE OSTI
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 NTRS2016

Atmospheric Diabatic Heating in Different Weather States and the General Circulation

Analysis of multiple global satellite products identifies distinctive weather states of the atmosphere from the mesoscale pattern of cloud properties and quantifies the associated diabatic heating/cooling by radiative flux divergence, precipitation, and surface sensible heat flux. The results show that the forcing for the atmospheric general circulation is a very dynamic process, varying strongly at weather space-time scales, comprising relatively infrequent, strong heating events by ''stormy'' weather and more nearly continuous, weak cooling by ''fair'' weather. Such behavior undercuts the value of analyses of time-averaged energy exchanges in observations or numerical models. It is proposed that an analysis of the joint time-related variations of the global weather states and the general circulation on weather space-time scales might be used to establish useful ''feedback like'' relationships between cloud processes and the large-scale circulation.

Cooling↗
NASA NTRS1990

Collisional quenching of O(1D) by O(3P)

Metastable O(1D) atoms may be quenched in collisions with ground state O(3P) atoms by transitions in the avoided crossing regions of the three lowest 3Pi(g) states of O2 of which the lowest separates to O(3P) + O(3P) and the two upper to O(3P) + O(1D). Quantal calculations of the adiabatic potential energy curves of the 3Pi(g) states are carried out with particular attention to an avoided crossing region in the lowest two states around a nuclear separation of 3.2a(0). Diabatic potential matrix elements are constructed from the adiabatic curves by imposing the requirement that they be smooth everywhere. A multi-state diabatic formulation is used to describe the scattering and the cross-sections for the collision-induced quenching of O(1D) atoms are calculated.

Yee, J.-H.↗
NASA NTRS1990

Theoretical study of the spectroscopy of NO(+)

The spectroscopy of the NO(+) molecule has been studied using multireference configuration-interaction calculations. The peak at 21.7 eV in the photoelectron spectrum of NO is assigned to the (2) 3Pi state (c 3Pi) and the vibrational progression centered at 23.1 eV is assigned to the diabatic (3) 1Pi state (B 1Pi). Several additional bound states with binding energies in excess of 1 eV are characterized in the present work. Radiative lifetimes are presented for many of the states.

Partridge, Harry↗
NASA NTRS2003

Diabatic Initialization of Mesoscale Models in the Southeastern United States: Can 0 to 12h Warm Season QPF be Improved?

It is well known that numerical warm season quantitative precipitation forecasts lack significant skill for numerous reasons. Some are related to the model--it may lack physical processes required to realistically simulate convection or the numerical algorithms and dynamics employed may not be adequate. Others are related to initialization-mesoscale features play an important role in convective initialization and atmospheric observation systems are incapable of properly depicting the three-dimensional stability structure at the mesoscale. The purpose of this study is to determine if a mesoscale model initialized with a diabatic initialization scheme can improve short-term (0 to 12h) warm season quantitative precipitation forecasts in the Southeastern United States. The Local Analysis and Prediction System (LAPS) developed at the Forecast System Laboratory is used to diabatically initialize the Pennsylvania State University/National center for Atmospheric Research (PSUNCAR) Mesoscale Model version 5 (MM5). The SPORT Center runs LAPS operationally on an hourly cycle to produce analyses on a 15 km covering the eastern 2/3 of the United States. The 20 km National Centers for Environmental Prediction (NCEP) Rapid Update Cycle analyses are used for the background fields. Standard observational data are acquired from MADIS with GOES/CRAFT Nexrad data acquired from in-house feeds. The MM5 is configured on a 140 x 140 12 km grid centered on Huntsville Alabama. Preliminary results indicate that MM5 runs initialized with LAPS produce improved 6 and 12h QPF threat scores compared with those initialized with the NCEP RUC.

Lapenta, William M.↗
NASA NTRS1988

Full configuration-interaction study of the ionic-neutral curve crossing in LiF

Full configuration-interaction (FCI) calculations are used to assess the relative ability of methods for truncating the n-particle expansion in describing the ionic-neutral curve crossing between the two lowest Sigma(+) states of LiF. While the FCI calculations yield a smooth dipole moment function, MRCI calculations based on CASSCF orbitals optimized for the lowest state at all r values yield a discontinuous dipole moment function. However, when the orbitals are optimized using a state-averaged CASSCF procedure, with equal weights for the ionic and neutral solutions, both the CASSCF and MRCI dipole moment functions are smooth and in reasonable agreement with the FCI. No single-reference-based method is found to work satisfactorily. Potential curves for the lowest two Sigma(+) states are determined in both the adiabatic and diabatic representations using a large atomic natural orbit Gaussian basis set and a state-averaged CASSCF/MRCI treatment of electron correlation.

Bauschlicher, Charles W., Jr.↗
NASA NTRS1977

Test particle propagation in magnetostatic turbulence. 3: The approach to equilibrium

The asymptotic behavior, for large time, of the quasi-linear diabatic solutions and their local approximations is considered. A time averaging procedure is introduced which yields the averages of these solutions over time intervals which contain only large time values. A discussion of the quasi-linear diabatic solutions which is limited to those solutions that are bounded from below as functions of time is given. It is shown that as the upper limit of the time averaging interval is allowed to approach infinity the time averaged quasi-linear diabatic solutions must approach isotropy (mu-independence). The first derivative with respect to mu of these solutions is also considered. This discussion is limited to first derivatives which are bounded functions of time. It is shown that as the upper limit of the time averaging interval is allowed to approach infinity, the time averaged first derivative must approach zero everywhere in mu except at mu = 0 where it must approach a large value which is calculated. The impact of this large derivative on the quasi-linear expansion scheme is discussed. An H-theorem for the first local approximation to the quasi-linear diabatic solutions is constructed. Without time averaging, the H-theorem is used to determine sufficient conditions for the first local approximate solutions to asymptote, with increasing time, to exactly the same final state which the time averaged quasi-linear diabatic solutions must approach as discussed above.

Klimas, A. J.↗
NASA NTRS1983

The response of stationary planetary waves to tropospheric forcing

The lower boundary forcing of airflow over topography, and the internal forcing that results from the geographical distribution of diabatic heating, are studied in light of a steady state, linear, quasi-geostrophic model of stationary waves on a sphere. The lower boundary vertical motions forced by airflow over topography depend on whether the horizontal deflection of airflow around topographic features is taken into account, the level of the wind profile at which flow over topography is assumed to take place, and the topographic data set that was used in the forcing formulation. The lower boundary forcing is taken to be given by the observed stationary planetary wave in lower boundary geopotential height, and the internal forcing is computed using the planetary wave propagation equation on the observed wave structure.

Alpert, J. C.↗
NASA NTRS1985

The form of Newtonian cooling in atmospheric tidal theory

The analytical results of Zurek (1986) are applied to compare the vertical-structure equations obtained by Dickinson and Geller (1968) and Lindzen and McKenzie (1967) in solving the classical tidal equations for planetary atmospheres when Newtonian cooling (NC) is included as part of diabatic tidal forcing. The two diabatic forcings are found to be different when the basic state temperature varies with height, and it is recommended that a log-pressure NC formulation be used whenever temperature is made a function of pressure in the radiative-damping calculation. Scaling arguments are presented to show that the choice of NC formulation has significant effects only in cases where the radiative time constants are short (such as the thin CO2 atmosphere of Mars). Numerical computations for that case indicate a difference of 20 percent in amplitude and 15 deg in phase for the (probably meteorologically significant) 4.1-d wavenumber-one Rossby tidal mode.

Zurek, Richard W.↗
NASA NTRS1977

Quantum mechanical theory of a structured atom-diatom collision system - A + BC/1-Sigma/

The problem of a 2-p state atom colliding with a singlet sigma state diatom, which involves multiple potential surfaces, is investigated. Within a diabatic representation for the electronic degrees of freedom (plus spin-orbit interaction), coupled scattering equations are derived in both space-fixed and body-fixed coordinate systems. Coefficients, analogous to Percival-Seaton coefficients, are obtained. Approximations to the exact equations, including angular momenta decoupling approximations, are discussed for both the space-fixed and body-fixed formalisms.

Devries, P. L.↗
NASA NTRSDate not supplied

Dissociative Recombination (DR) and Associative Ionization (AI) Cross Section Calculations for the NO+ + e yields N + O (2D+3P, 2P+3P, and 2D+1D) Reaction for Atmospheric Entry Modeling

During entry of a space craft into Earth atmosphere, the flow surrounding the vehicle becomes partially ionized leading to significant cation and free-electron production. Subsequently, electron impact excitation and dissociation form radiating excited state species that contribute to the heat load on the vehicle. While experimental data on selected total cross sections are available, few experiments address the need for accurate AI cross sections for metastable atomic states at the high temperatures realized in atmospheric re-entry. In order to maintain desired safety margins during atmospheric entry of a space vehicle, chemical reaction models need to accurately account for this process. For the present study, we have computed vibrationally resolved cross sections for the DR of NO+ for electron energies between 0.01 to 10 eV and apply microscopic reversibility to obtain the AI cross sections and rate coefficients. For the DR cross section calculations, we use state-of-the-art MRCI potential energy curves. The resulting adiabatic potential curves are transformed to a diabatic representation, which is used in time-dependent wave packet calculations to describe the nuclear motion of the dissociating cation upon collision with an electron. Based on the wave function evolution in time, these calculations provide T-matrix and cross sections for the DR including recombination into the low energy metastable atomic states. The DR and AI rate coefficients are compared with the available experimental data.

Ewa Papajak↗
NASA NTRS1995

The Dissociative Recombination of OH(+)

Theoretical quantum chemical calculations of the cross sections and rates for the dissociative recombination of the upsilon = 0 level of the ground state of OH(+) show that recombination occurs primarily along the 2 (2)Pi diabatic route. The products are 0((1)D) and a hot H atom with 6.1 eV kinetic energy. The coupling to the resonances is very small and the indirect recombination mechanism plays only a minor role. The recommended value for the rate coefficient is (6.3 +/- 0.7) x 10(exp -9)x (T(e)/1300)(exp -0.48) cu.cm/s for 10 less than T(e) less than 1000 K.

Guberman, Steven L.↗
NASA NTRS1982

Numerical simulation of the development of mean monsoon circulation in July

Eight different experiments are carried out, ranging from 8 to 20 days, with a primitive equation model consisting of five atmospheric layers and one oceanic layer. The purpose is to investigate the relative importance of radiative heating and deep cumulus condensation, orography, and initial conditions for the development of the mean monsoon circulation from June to July in the 0-180 deg E, 25 deg S - 55 deg N region. Two alternative initial states are used, one based on the observed monthly mean June pressure distribution, the other on the mean June zonal average pressure distribution. Whereas large-scale condensation and actual land and sea distributions are included in every experiment, deep cumulus cone condensation and radiative heating are always taken together. It is found that the means sea level pressure distribution and low-level flow pattern produced by these simulations are in the main determined by the diabatic heating distribution and are influenced somewhat by orography; they are, however, almost independent of the initial state. The low pressure systems are found to develop faster when diurnal variation of solar radiation is allowed for; this is thought to be due mainly to the more vigorous cumulus activity during the day.

Kuo, H. L.↗
NASA NTRS1983

Transport and the seasonal variation of ozone

The transport mechanisms responsible for the seasonal behavior of total ozone are deduced from the comparison of model results to stratospheric data. The seasonal transport is dominated by a combination of the diabatic circulation and transient planetary wave activity acting on a diffusively and photochemically determined background state. The seasonal variation is not correctly modeled as a diffusive process. The buildup of total ozone at high latitudes during winter is dependent upon transient planetary wave activity of sufficient strength to cause the breakdown of the polar vortex. While midwinter warmings are responsible for enhanced ozone transport to high latitudes, the final warming marking the transition from zonal mean westerlies to zonal mean easterlies is the most important event leading to the spring maximum. The final warming is not followed by reacceleration of the mean flow; so that the ozone transport associated with this event is more pronounced than that associated with midwinter warmings.

Rood, R. B.↗
NASA NTRS1982

Short-term climatic fluctuations forced by thermal anomalies

A two level, global, spectral model using pressure as a vertical coordinate was developed. The system of equations describing the model is nonlinear and quasi-geostrophic (linear balance). Static stability is variable in the model. A moisture budget is calculated in the lower layer only. Convective adjustment is used to avoid supercritical temperature lapse rates. The mechanical forcing of topography is introduced as a vertical velocity at the lower boundary. Solar forcing is specified assuming a daily mean zenith angle. The differential diabatic heating between land and sea is paramterized. On land and sea ice surfaces, a steady state thermal energy equation is solved to calculate the surface temperature. On the oceans, the sea surface temperature is specified as the climatological average for January. The model is used to simulate the January, February and March circulations.

Hanna, A. F.↗
NASA NTRS1984

Short-term climatic fluctuations forced by thermal anomalies

A two level, global, spectral model using pressure as a vertical coordinate was developed. The system of equations describing the model is nonlinear and quasi-geostrophic (linear balance). Static stability is variable in the model. A moisture budget is calculated in the lower layer only. Convective adjustment is used to avoid supercritical temperature lapse rates. The mechanical forcing of topography is introduced as a vertical velocity at the lower boundary. Solar forcing is specified assuming a daily mean zenith angle. The differential diabatic heating between land and sea is parameterized. On land and sea ice surfaces, a steady state thermal energy equation is solved to calculate the surface temperature. On the oceans, the sea surface temperature is specified as the climatological average for January. The model is used to simulate the January, February and March circulations. Previously announced in STAR as N83-14822

Hanna, A. F.↗
NASA NTRS1983

Short-term climatic fluctuations forced by thermal anomalies

A two level, global, spectral model using pressure as a vertical coordinate was developed. The system of equations describing the model is nonlinear and quasi-geostrophic (linear balance). Static stability is variable in the model. A moisture budget is calculated in the lower layer only. Convective adjustment is used to avoid supercritical temperature lapse rates. The mechanical forcing of topography is introduced as a vertical velocity at the lower boundary. Solar forcing is specified assuming a daily mean zenith angle. The differential diabatic heating between land and sea is parameterized. On land and sea ice surfaces, a steady state thermal energy equation is solved to calculate the surface temperature. On the oceans, the sea surface temperature is specified as the climatological average for January. The model is used to simulate the January, February and March circulations. Previously announced in STAR as N83-14822

Hanna, A. F.↗
NASA NTRS1999

Trajectory Simulations of Upper Tropospheric Humidity

We present comparisons of simulations of upper tropospheric humidity at 215 and 146 hPa with satellite measurements. Our model uses diabatic trajectories to advect water vapor from an initial condition of 100% relative humidity to the final state. The model does not allow parcels' relative humidity to exceed 100%, and in this way crudely incorporates condensation. We find that this simple model does a good job of simulating the observations. Sensitivity studies suggest that one must have realistic wind velocities in order to accurately simulate the humidity distribution; microphysical parameterizations seem to be less important. Comparisions between simulations using UKMO and NCEP horizontal winds will be discussed.

Dessler, A. E.↗