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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
NASA NTRS1991

Theoretical studies of molecular collisions

The following subject areas are covered: (1) total integral reactive cross sections and vibrationally resolved reaction probabilities for F + H2 = HF + H; (2) a theoretical study of inelastic O + N2 collisions; (3) body frame close coupling wave packet approach to gas phase atom-rigit rotor inelastic collisions; (4) wave packet study of gas phase atom-rigit motor scattering; (5) the application of optical potentials for reactive scattering; (6) time dependent, three dimensional body frame quantal wave packet treatment of the H + H2 exchange reaction; (7) a time dependent wave packet approach to atom-diatom reactive collision probabilities; (8) time dependent wave packet for the complete determination of s-matrix elements for reactive molecular collisions in three dimensions; (9) a comparison of three time dependent wave packet methods for calculating electron-atom elastic scattering cross sections; and (10) a numerically exact full wave packet approach to molecule-surface scattering.

Kouri, Donald J.↗
NASA NTRS1967

Molecular collisions. V.

Transport coefficient expressions for collisions between rigid diatomic molecules, using perturbation method

TRANSPORT COEFFICIENT↗
NASA NTRS1979

An angular momentum approximation for molecular collisions in the presence of intense laser radiation

An approximation to a previously presented rigorous description of molecular (atom-atom) collisions occurring in the presence of intense radiation is investigated. This rigorous description explicitly considers the angular momentum transferred between the molecule and the radiation field in the absorption or emission of a photon, but involves a complicated system of close-coupled equations which must be solved independently for each projection M of the initial, total molecular angular momentum. (This is a direct consequence of the lack of rotational invariance in the molecule-field problem). These equations are solved for a model system which mimics the collision of a halogen with a rare gas atom. Empirical observations made in the course of performing these calculations lead to the development of an approximation which avoids the repeated calculations for each initial M. This orientational average approximation greatly reduces the effort required to describe the system, and for the model calculation, yields accurate results for field intensities as high as 10 GW/sq cm.

Devries, P. L.↗
DOE OSTI2023

28. Dynamics of Molecular Collisions Conference

The DMC meeting, since 1965, has a great history of providing a unique platform and focal point for the gathering of experimentalists and theoreticians in the field of chemical dynamics. At this biannual conference which spans five days, the latest developments in bimolecular reactions, unimolecular reactions, reactions in clusters and solutions, reactions at interfaces, reactions in combustion, atmospheres, and interstellar media, as well as cold chemistry, new spectroscopic techniques and non-adiabatic reactions will be discussed by experts in these fields. The 2021 meeting was postponed due to Covid but is back in 2023 including the traditional awarding of two Herschbach Medals, honoring important contributions to the fields of theoretical and experimental dynamics respectively. The 2023 meeting will be organized by Richard Dawes (Chair) and Amy Mullin (Vice Chair). The DMC format encourages participation of young scientists through invited and contributed talks as well as posters. This proposal seeks support for students, post-docs and invited scientists to attend the meeting.

2021 conference↗
NASA NTRS1969

Molecular collisions. X.

Rotational excitation and scattering of diatomic molecules by structureless atoms, comparing approximation methods

Bernstein, R. B.↗
NASA NTRS1970

Molecular collisions. XI

Scattering equations and cross sections for rotational excitation in collisions of rigid diatomic molecules interacting through soft potential

Curtiss, C. F.↗
NASA NTRS1971

Molecular collisions. XIV

Atom rigid rotor problem, applying generalized phase shift rotational excitation treatment in lowest approximation

Bernstein, R. B.↗
NASA NTRS1972

Entropy and chemical change. 1: Characterization of product (and reactant) energy distributions in reactive molecular collisions: Information and enthropy deficiency

Optimal means of characterizing the distribution of product energy states resulting from reactive collisions of molecules with restricted distributions of initial states are considered, along with those for characterizing the particular reactant state distribution which yields a given set of product states at a specified total energy. It is suggested to represent the energy-dependence of global-type results in the form of square-faced bar plots, and of data for specific-type experiments as triangular-faced prismatic plots. The essential parameters defining the internal state distribution are isolated, and the information content of such a distribution is put on a quantitative basis. The relationship between the information content, the surprisal, and the entropy of the continuous distribution is established. The concept of an entropy deficiency, which characterizes the specificity of product state formation, is suggested as a useful measure of the deviance from statistical behavior. The degradation of information by experimental averaging is considered, leading to bounds on the entropy deficiency.

Bernstein, R. B.↗
NASA NTRS1971

Molecular collisions. XVI.

The comparison indicates that the present version of the GPS method overestimates the rotational excitation and underestimates the de-excitation, while maintaining the total inelasticity at approximately the correct exact classical trajectory value. An approximate ?quantization' of the classical results leads to an estimate of the quantal cross sections corresponding to changes by plus or minus 2, 4, and 6 from an initial rotor quantum state 10. It is found that most of the total inelastic cross section arises from the first-order-allowed transitions.

Pattengill, M. D.↗