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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 163 records · Page 9
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 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 NTRS2017

The Failure of Correlation to Describe Out-of-Plane Carbon=Carbon Bending

Carbon-carbon multiply bonded systems are improperly described with standard correlation methods and basis sets. For computations of vibrational modes, the out-of- plane bends can be reported as imaginary at worst or simply too low at best. Utilizing the simplest of aromatic structures (cyclopropenylidene) and various levels of theory, this work diagnoses this known behavior for the first time. A combined 1-particle and n-particle basis set effect conspire to produce these non-physical results. When moving from sp2 to sp3 hybridization in the carbon atoms, the larger number of basis functions overcorrects the energy. This is exacerbated by correlation methods. These allow for occupation of the π and π∗ orbitals in the expanded wave function that combine with the hydrogen s orbitals. As a result, the improperly described space can be further and non-physically stabilized by post-Hartree-Fock correlation. This represents a fundamental problem with at least Hartree-Fock based methods of all flavors in describing carbon. Beyond being a flaw in quantum chemical theory, other repercussions will be present in computations regarding spectroscopy as well as energy and environmental studies where highly-accurate hydrocabon vibrational transitions or thermochemical data are needed.

Fortenberry, Ryan C.↗
NASA NTRS1996

Overview of nuclear fragmentation models and needs

It has been known for some time that adequate assessment of spacecraft shield requirements and concomitant estimates of astronauts radiation exposures from galactic cosmic radiation requires accurate, quantitative methods for characterizing these radiation fields as they pass through thick absorbers. The main nuclear interaction processes involved are (1) nuclear elastic and inelastic collisions, and (2) nuclear breakup (fragmentation) and electromagnetic dissociation (EMD). Nuclear fragmentation and EMD are important because they alter the elemental and isotopic composition of the transported radiation fields. At present, there is no suitably accurate theory for predicting nuclear fragmentation cross sections for all collision pairs and energies of interest in space radiation protection. Typical cross-section differences between theory and experiment range from about 25 percent to a factor of two. The resulting errors in transported flux, for high linear energy transfer (LET) particles, are comparble to these cross-section errors. In this overview, theoretical models of heavy ion fragmentation currently used to generate input data bases for cosmic-ray transport and shielding codes are reviewed. Their shortcomings are discussed. Further actions needed to improve their accuracy and generality are presented.

Review↗
NASA NTRS1999

Computational Study of Field Initiated Surface Reactions for Synthesis of Diamond and Silicon

This project involves using quantum chemistry to simulate surface chemical reactions in the presence of an electric field for nanofabrication of diamond and silicon. A field delivered by a scanning tunneling microscope (STM) to a nanometer scale region of a surface affects chemical reaction potential energy surfaces (PES) to direct atomic scale surface modification to fabricate sub-nanometer structures. Our original hypothesis is that the applied voltage polarizes the charge distribution of the valence electrons and that these distorted molecular orbitals can be manipulated with the STM so as to change the relative stabilities of the electronic configurations over the reaction coordinates and thus the topology of the PES and reaction kinetics. Our objective is to investigate the effect of applied bias on surface reactions and the extent to which STM delivered fields can be used to direct surface chemical reactions on an atomic scale on diamond and silicon. To analyze the fundamentals of field induced chemistry and to investigate the application of this technique for the fabrication of nanostructures, we have employed methods capable of accurately describing molecular electronic structure. The methods we employ are density functional theory (DFT) quantum chemical (QC) methods. To determine the effect of applied bias on surface reactions we have calculated the QC PESs in various applied external fields for various reaction steps for depositing or etching diamond and silicon. We have chosen reactions which are thought to play a role in etching and the chemical vapor deposition growth of Si and diamond. The PESs of the elementary reaction steps involved are then calculated under the applied fields, which we vary in magnitude and configuration. We pay special attention to the change in the reaction barriers, and transition state locations, and search for low energy reaction channels which were inaccessible without the applied bias.

Musgrave, Charles Bruce↗
NASA NTRS1966

Generalized Sternheimer potential.

Generalization of Sternheimer potential to include wave functions involving spin in nonfactorable way, exhibiting approximate Hamiltonian

QUANTUM THEORY↗
NASA NTRS1969

Rotational relaxation in parahydrogen and its mixtures with helium, neon, and argon at 300 deg K.

Ultrasonic‐velocity dispersion measurements have been performed in parahydrogen and its mixtures with helium, neon, and argon, all at 300°K. In each case the experimental dispersion curves can be matched successfully to those calculated under the assumption that the 0–2 rotational transition relaxes separately from the 2–4 and higher‐order terms. For pure pH 2 we find a relaxation time 𝜏 20 of 1.30 × 10 −8 sec for the 2 → 0 transition and a 𝜏 42 of 3.90 × 10 −8 sec for the 4 → 2 transition. Comparison with the quantum‐mechanical theories of Roberts and of Davison for H 2 –H 2 collisions using Morse potentials shows good agreement for 𝜏 20 over the temperature range of 75°–300°K. The Morse‐potential asymmetry parameter yielding the best fit is β = 0.113 for Roberts' calculation and 0.108 for Davison's. It is found that He–pH 2 collisions are more effective than pH 2 –pH 2 in producing the J = 0 to J = 2 transition, but less effective for higher‐order transitions. Collisions of neon with pH 2 are found to be more effective at room temperature for inducing the 0 → 2 and 2 → 4 transitions than either helium or argon.

Leonard M Valley↗
NASA NTRS1972

Quantum-mechanical transport equation for atomic systems.

A quantum-mechanical transport equation (QMTE) is derived which should be applicable to a wide range of problems involving the interaction of radiation with atoms or molecules which are also subject to collisions with perturber atoms. The equation follows the time evolution of the macroscopic atomic density matrix elements of atoms located at classical position R and moving with classical velocity v. It is quantum mechanical in the sense that all collision kernels or rates which appear have been obtained from a quantum-mechanical theory and, as such, properly take into account the energy-level variations and velocity changes of the active (emitting or absorbing) atom produced in collisions with perturber atoms. The present formulation is better suited to problems involving high-intensity external fields, such as those encountered in laser physics.

Berman, P. R.↗