Partial wave theory of H sub 2 - Calculation of sigma sub g super plus states.
Partial wave theory of two electron diatomic hydrogen molecules and calculation in zeroth order for sigma g states
HYDROGEN ATOM↗
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Corrections to the Born-oppenheimer Approximation, Part I
Corrections to Born-Oppenheimer approximation for diatomic systems
BORN APPROXIMATION↗
Higher electric fields for Stark-induced infrared spectra
Stark cell with high electric fields for studying inactive IR spectrum of homonuclear diatomic gas molecules
Boyd, W. J.↗
Effects of surface crossing in chemical reactions - The H3 system
Triatomic hydrogen positive ion surface crossing effects in chemical reactions based on potential energy surfaces calculation using diatomics-in- molecules approach
Preston, R. K.↗
Potential curves for Na2/+/ and resonance charge transfer cross sections.
A mode potential method, applied earlier to the positively charged diatomic lithium molecule Li2(+), is used to calculate the six lowest potential energy curves of Na2(+). Charge transfer cross sections are calculated for Li(+) on Li and for Na(+) on Na and found to be in reasonable agreement with experiment.
Bottcher, C.↗
Current status of free radicals and electronically excited metastable species as high energy propellants
A survey is presented of free radicals and electronically excited metastable species as high energy propellants for rocket engines. Nascent or atomic forms of diatomic gases are considered free radicals as well as the highly reactive diatomic triatomic molecules that posess unpaired electrons. Manufacturing and storage problems are described, and a review of current experimental work related to the manufacture of atomic hydrogen propellants is presented.
Rosen, G.↗
Competition between charge exchange and chemical reaction - The D2/+/ + H system
Study of the special features of molecular charge exchange and its competition with chemical reaction in the case of the D2(+) + H system. The trajectory surface hopping (TSH) model proposed by Tully and Preston (1971) is used to study this competition for a number of reactions involving the above system. The diatomics-in-molecules zero-overlap approximation is used to calculate the three adiabatic surfaces - one triplet and two singlet - which are needed to describe this system. One of the significant results of this study is that the chemical reaction and charge exchange are strongly coupled. It is also found that the number of trajectories passing into the chemical regions of the three surfaces depends very strongly on the surface crossings.-
Preston, R. K.↗
Producing Hydrogen With Sunlight
Costs high but reduced by further research. Producing hydrogen fuel on large scale from water by solar energy practical if plant costs reduced, according to study. Sunlight attractive energy source because it is free and because photon energy converts directly to chemical energy when it breaks water molecules into diatomic hydrogen and oxygen. Conversion process low in efficiency and photochemical reactor must be spread over large area, requiring large investment in plant. Economic analysis pertains to generic photochemical processes. Does not delve into details of photochemical reactor design because detailed reactor designs do not exist at this early stage of development.
Biddle, J. R.↗
Vectorization of a particle simulation method for hypersonic rarefied flow
An efficient particle simulation technique for hypersonic rarefied flows is presented at an algorithmic and implementation level. The implementation is for a vector computer architecture, specifically the Cray-2. The method models an ideal diatomic Maxwell molecule with three translational and two rotational degrees of freedom. Algorithms are designed specifically for compatibility with fine grain parallelism by reducing the number of data dependencies in the computation. By insisting on this compatibility, the method is capable of performing simulation on a much larger scale than previously possible. A two-dimensional simulation of supersonic flow over a wedge is carried out for the near-continuum limit where the gas is in equilibrium and the ideal solution can be used as a check on the accuracy of the gas model employed in the method. Also, a three-dimensional, Mach 8, rarefied flow about a finite-span flat plate at a 45 degree angle of attack was simulated. It utilized over 10 to the 7th particles carried through 400 discrete time steps in less than one hour of Cray-2 CPU time. This problem was chosen to exhibit the capability of the method in handling a large number of particles and a true three-dimensional geometry.
Mcdonald, Jeffrey D.↗
Simulation of the low earth orbital atomic oxygen interaction with materials by means of an oxygen ion beam
Atomic oxygen is the predominant species in low-Earth orbit between the altitudes of 180 and 650 km. These highly reactive atoms are a result of photodissociation of diatomic oxygen molecules from solar photons having a wavelength less than or equal to 2430A. Spacecraft in low-Earth orbit collide with atomic oxygen in the 3P ground state at impact energies of approximately 4.2 to 4.5 eV. As a consequence, organic materials previously used for high altitude geosynchronous spacecraft are severely oxidized in the low-Earth orbital environment. The evaluation of materials durability to atomic oxygen requires ground simulation of this environment to cost effectively screen materials for durability. Directed broad beam oxygen sources are necessary to evaluate potential spacecraft materials performance before and after exposure to the simulated low-Earth orbital environment. This paper presents a description of a low energy, broad oxygen ion beam source used to simulate the low-Earth orbital atomic oxygen environment. The results of materials interaction with this beam and comparison with actual in-space tests of the same meterials will be discussed. Resulting surface morphologies appear to closely replicate those observed in space tests.
Banks, Bruce A.↗
Implementation of a hypersonic rarefied flow particle simulation on the Connection Machine
A very efficient direct particle simulation algorithm for hypersonic rarefied flows is presented and its implmentation on a Connection Machine is described. The implementation simulates ideal diatomic Maxwell molecules with three translational and two rotational degrees of freedom. Results for a 2-D simulation of supersonic flow over a 30 deg wedge are presented and used for validation.
Dagum, Leonardo↗
Implementation of a hypersonic rarefied flow particle simulation on the Connection Machine
A very efficient direct particle simulation algorithm for hypersonic rarefied flows is presented and its implementation on a Connection Machine is described. The implementation simulates ideal diatomic Maxwell molecules with three translational and two rotational degrees of freedom. Results for a 2-D simulation of supersonic flow over a 30 deg wedge are presented and used for validation.
Dagum, Leonardo↗
Quantum-mechanical calculations for the electric field gradients and other electronic properties of lithium hydride - the use of mixed orbital sets.
Electronic wave functions for diatomic lithium hydride molecules, using quantum mechanical calculations
WAVE FUNCTION↗
Group theoretical selection rules for electron-impact spectroscopy.
Simple group theoretical principles are applied to the consideration of electron scattering off atoms and diatomic and polyatomic molecules. This approach is also used to estimate relative strengths of electron-impact-induced transitions of diatomic and polyatomic molecules.
Goddard, W. A., III↗
On the performance of composite schemes in determining equilibrium molecular structures
Determination of equilibrium molecular structures is an essential ingredient in predicting spectroscopic parameters that help in identifying molecular carriers of microwave transitions. Here, in this study, the performance of two different ab initio composite approaches for obtaining equilibrium structures, “energy scheme” and “geometry scheme,” is explored and compared to semi-experimental equilibrium structures. This study is performed for a set of 11 molecules which includes diatomics, linear triatomics, and a few non-linear molecules. The ab initio calculations were performed using three tiers of composite chemical recipes. The current results show that as the overall rigor of calculation is increased, the semi-experimental and the ab initio numbers agree to within 0.0003 Å for all molecules in the test set. The composite approach based on correcting the potential energy surface (energy scheme) and the one based on correcting the geometry directly (geometry scheme) show excellent agreement with each other. This work represents a step toward development of efficient and highly accurate procedures for computing ab initio equilibrium structures.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
An Infrared Spectroscopic and Density Functional Theoretical Investigation of the Reaction Products of Laser-Ablated Scandium and Titanium Atoms with Nitric Oxide
Laser-ablated Sc and Ti atoms have been reacted with NO during condensation in excess argon. Matrix infrared spectra show that the major products are the side bonded Sc[NO] species and the inserted NScO and NTiO molecules based on isotopic substitution (15NI6O and 15N18O) and DIFT calculations of isotopic frequencies, which provide a match for two modes in three isotopic modifications for each molecule. The NScO and NTiO molecules are nitride/oxides with M-O stretching modes only 46-88/cm below the diatomic metal oxides but M-N stretching modes 314-442/cm lower than the diatomic metal nitride molecules. The ScN, ScO, TiN, and TiO molecules are observed as decomposition products. Evidence is also presented for the nitrosyls ScNO and TiNO, the Sc[NO]+ cation, and the NTiO- anion.
Bauschlicher, Charles W., Jr.↗
Tabulated Values of Bond Dissociation Energies, Ionization Potentials, and Electron Affinities for Some Molecules Found in High-Temperature Chemical Reactions
Values of the bond dissociation energies, ionization potentials, and electron affinities that were taken from the literature are presented in tables for some monatomic, diatomic, and polyatomic molecules which are found in many high-temperature chemical reactions including combustion reactions. Much of the information came from literature published after 1950 which either reported experimental and theoretical energy values or gave a review of previous literature on the subject. In some cases values for the bond dissociation energies were calculated from recently published heats of formation.
IONIZATION POTENTIAL↗
Raman Sideband Cooling of Molecules in an Optical Tweezer Array to the 3D Motional Ground State
Ultracold polar molecules are promising for quantum information processing and searches for physics beyond the standard model. Laser cooling to ultracold temperatures is an established technique for trapped diatomic and triatomic molecules. Further cooling of the molecules to near the motional ground state is crucial for reducing various dephasings in quantum and precision applications. In this work, we demonstrate Raman sideband cooling (RSC) of CaF molecules in optical tweezers to near their motional ground state, with average motional occupation quantum numbers of n ¯ x = 0.16 ( 12 ) , n ¯ y = 0.17 ( 17 ) (radial directions), and n ¯ z = 0.22 ( 16 ) (axial direction), and a 3-D motional-ground-state probability of 54 ± 18 % of the molecules that survive the RSC. This process paves the way to increase molecular coherence times in optical tweezers for robust quantum computation and simulation applications. Published by the American Physical Society 2024
Physics↗