The nature of intermolecular forces.
Intermolecular forces theory, considering hydrogen atom interaction through Born- Oppenheimer approximation and variational calculations
ATOMIC COLLISION↗
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Infrared maser emission from interstellar hydroxyl molecules
The energy structure and transition rates of the OH radical were studied in rotational and vibrational energies to provide the basis for studies of the population distributions under various exciting mechanisms. The absorption of ultra-violet or near infrared radiation which might explain the microwave emission was examined, as well as the absorption of low temperature blackbody radiation and collisions with molecular hydrogen. The results of the population studies were applied to the transfer equation, and a model of a uniform spherical cloud of OH was used with the pumping process which occurs uniformly throughout the region. The emission is unsaturated and the intensity is an exponential function of the size of the cloud for high pumping rates, and the region of unsaturated emission shrinks for lower pumping rates until the entire region is saturated, the intensity then becoming a linear function of the size of the emitting cloud.
Pelzmann, R. F., Jr.↗
Collisional excitation of interstellar molecules - H2
Cross sections for the important rotational transitions in molecular hydrogen collisions are presented for rotational levels to j = 11 and energies to 20,000 K. These have been obtained from extensive theoretical calculations. The resulting cross sections are fitted to a simple polynomial in the energy, and the coefficients are tabulated for easy utilization.
Green, S.↗
Molecular hydrogen in the young starburst in NGC 253
Shocked molecular hydrogen has been observed around the nucleus of the nearby galaxy, NGC 253. This galaxy has a relatively modest luminosity (approx. 3 x 10 to the 10th power solar luminosities) and appears to have no distortions or companions that would indicate a possible interaction. The energy of the galaxy appears to be derived primarily from a starburst. Thus, our observations have caused us to examine the starburst process in some detail to identify how the molecular hydrogen is excited. It is proposed that the molecular hydrogen emission is produced by collisions of dense molecular clouds accelerated by supernovae explosions. Within the nucleus, this process occurs early in the life of the starbust. This suggest a sequence of nuclear starburst development; examples along this sequence from young to old would include NGC 253, M82, NGC 1097, and M31.
Rieke, G. H.↗
Cross sections for direct and dissociative ionization of NH3 and CS2 by electron impact
A crossed electron beam-molecular beam collision geometry is used to measure cross sections for the production of positive ions by electron impact on NH3 and CS2. Ionization cross-section data for NH3 and the values of various cross sections are presented, as well as ionization efficiency curves for CS2. Considerable differences are found between the various results on NH3. The present values are close to the data of Djuric et al. (1981). The semiempirical calculations of Hare and Meath (1987) differ considerably in the absolute values of cross sections. Discrepancies were observed in comparisons of cross sections of other fragment ions resulting from the ionization and dissociate ionization of NH3.
Rao, M. V. V. S.↗
Dissociative attachment of electrons with Si2H6
Cross-sections for the production of negative ion fragments by electron attachment to Si2H6 and ion pair formation from it have been measured by utilizing the crossed electron beam-molecular beam collision technique. The negative ions are mass-analyzed by employing a quadrupole mass spectrometer. There are serious disagreements between the present and two previously published results. In the present paper cross-section values, appearance potentials, and the various channels of dissociation for the formation of negative monosilane fragments are presented.
Krishnakumar, E.↗
Cross-sections for electron impact ionization of O2
Using a crossed electron beam-molecular beam collision geometry and the relative flow technique measurements have been made to generate a uniform set of electron impact ionization cross-section data for O2 for electron impact energies from threshold to 1000 eV. Present values of total, partial and dissociative ionization cross-sections are compared with previously published data. Cross-sections for the formation of O2(+) from O2 have been measured for the first time.
Krishnakumar, E.↗
Molecular vibrational states during a collision
Alternative algebraic techniques to approximate a given Hamiltonian by a harmonic oscillator are described both for time-independent and time-dependent systems. We apply them to the description of a one dimensional atom-diatom collision. From the resulting evolution operator, we evaluate vibrational transition probabilities as well as other time-dependent properties. As expected, the ground vibrational state becomes a squeezed state during the collision.
Recamier, Jose A.↗
New model atmospheres for very cool white dwarfs with mixed H/He and pure He compositions
New model atmosphere calculations for very cool white dwarfs with mixed H/He and pure He compositions are presented. The hydrogen-rich models incorporate improved cross section calculations of the collision-induced absorption by molecular hydrogen due to collisions with H2, H, and He. The effects associated with variations in the effective temperature (T(sub eff) greater than or equal to 4000 and less than or equal to 10,000 K), the surface gravity (log g greater than or equal to 7.5 and less than or equal to 9.5), and the chemical composition (N(He)/N(H) greater than or equal to O and less than or equal to 100) are investigated. Results from earlier calculations are confirmed qualitatively, but a more detailed comparison reveals large quantitative deviations. Cool white dwarfs with mixed H/He chemical compositions are shown to be easily recognizable from their predicted strong infrared flux deficiency. Pure helium model calculations are described as well. These include a modified version of the recently developed equation of state of D. Saumon and G. Chabrier. Nonideal effects brought about by various equations of state are explored in detail. For the purpose of this analysis, a model of pressure ionization based on an accurate description of the interactions in a mostly atomic helium fluid is developed. The effects of pressure ionization are shown to be the most important issue in the model calculations. A critical discussion of previous generations of pure helium model calculations is presented. Finally, broadband color indices are provided for the complete model grid.
Bergeron, P.↗
Ionization cross-sections for the production of positive ions from H2O by electron impact
Water is present in the atmospheres of 6 of the 9 planets. Cross section values for the direct and partial ionization of H2O by electron impact have been measured and compared with previously published data. The present measurements have been carried out from thresholds to 1 KeV by utilizing a crossed electron beam and molecular beam collision geometry and an improved ion extraction technique.
planetary atmospheres↗
Correlation between time and angular alignment in molecular dynamics simulations of heavy ion collisions
Neutron-proton equilibration is a process which has been used to study the density dependence of the symmetry energy term in the nuclear equation-of-state. Here, this study utilizes constrained molecular dynamics (CoMD) simulations of 70 Zn + 70 Zn with collision energies of 35 and 45 MeV/nucleon. An algorithm is used which searches through CoMD events and identifies the PLF* after it separates from the target and determines its lifetime, Δt. It also determines the fragments that the PLF* breaks apart into and determines their angular alignment. This technique gives an opportunity to explore how the average alignment of dynamically produced fragments, $\langle$α $\rangle$ dyn , evolves with PLF* lifetime. An approximately linear relationship was determined with d$\langle$α $\rangle$ dyn /dΔt = 0.98 ± 0.08 rad / zs and 1.06 ± 0.09 rad / zs for the 35 and 45 MeV / nucleon, respectively, indicating a correlation with magnitude consistent with classically determined values which were used for prior experimental studies.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Atomic and molecular studies
The collisions of heavy particles were studied to increase the understanding of the collision of meteoroids with the upper atmosphere. The various methods applied to the development of theoretical models for determining collision processes responsible for ionization and excitation in the meteor collision are discussed.
Flannery, M. R.↗
Near-continuum, hypersonic oxygen flow over a double cone simulated by direct simulation Monte Carlo informed from quantum chemistry
A large-scale, fully resolved direct simulation Monte Carlo (DSMC) computation of a non-equilibrium, reactive flow of pure oxygen over a double cone is presented. Under the simulated near-continuum conditions, the computational demands are shown to be significant because of the wide range of length scales that must be resolved. Therefore, robust grid adaption capabilities and efficient parallelization of the Stochastic PArallel Rarefied-gas Time-accurate Analyzer (SPARTA) code that is utilized in this work are essential. The thermochemical and transport collision models were selected for efficiency and simplicity. First-principles data, obtained from the highly accurate direct molecular simulation method, were used to inform the collision models’ parameters. Importantly, because SPARTA implements molecular collision models using collision-specific energies, the resulting macroscopic relaxation rates were evaluated a posteriori via zero-dimensional heat bath simulations. The comparisons of surface properties, namely heat flux and pressure, show very close agreement with previous computational fluid dynamics (CFD) results. Differences with the measurements were found to be similar to the CFD simulations. The unresolved discrepancy with the measurements could be due to inconsistent free stream conditions with the actual experimental data or missing physical phenomena altogether, for example atomic and molecular oxygen electronically excited states, three-dimensional effects, or more complex gas–surface interactions. As shown in this work, the advantages of obtaining a DSMC particle solution for these flows reside in the method's ability to be directly informed from first principles and to seamlessly describe internal energy non-equilibrium for all modes. With the advent of exascale computing and beyond, particle methods will be an increasingly important tool to verify the validity of physical assumptions in reduced-order models via fully resolved, experimental-scale simulations, down to the level of molecular-level distributions.
Mechanics↗
Many-electron aspects of molecular promotion in ion-atom collisions - Production of core-excited states of Li in Li/+/-He collisions
Production of core-excited autoionizing states of neutral Li having configurations of the form 1snln(prime)l(prime) has been observed over the impact-energy range from 10-50 keV. Although the results for production of all such states is remarkably consistent with a quasi-molecular-excitation model proposed by Stolterfoht and Leithaeuser (1976), production of individual lines in the observed spectra exhibits collision-velocity dependencies indicative of considerably more complex processes, including processes which appear to be inherently two-electron in nature. Excitation functions are presented for (1s2s/2/)/2/S, 1s(2s2p/3/P)/2/P, 1s(2s2p/1/P)/2/P, and (1s2p/2/)/2/D core-excited state of Li and for total core excitation.
Elston, S. B.↗
Exploring the impacts of conformer selection methods on ion mobility collision cross section predictions
The prediction of structure dependent molecular properties, such as collision cross sections as measured using ion mobility spectrometry, are crucially dependent on the selection of the correct population of molecular conformers. Here, we report an in-depth evaluation of multiple conformation selection techniques, including simple averaging, Boltzmann weighting, lowest energy selection, low energy threshold reductions, and similarity reduction. Generating 50,000 conformers each for 18 molecules, we used the In Silico Chemical Library Engine (ISiCLE) to calculate the collision cross sections for the entire dataset. First, we employed Monte Carlo simulations to understand the variability between conformer structures as generated using simulated annealing. Then we employed Monte Carlo simulations to the aforementioned conformer selection techniques applied on the simulated molecular property—the ion mobility collision cross section. Based on our analyses, we found Boltzmann weighting to be a good tradeoff between precision and theoretical accuracy. Combining multiple techniques revealed that energy thresholds and root-mean-squared deviation-based similarity reductions can save considerable computational expense while maintaining property prediction accuracy. Molecular dynamic conformer generation tools like AMBER can continue to generate new lowest energy conformers even after tens of thousands of generations, decreasing precision between runs. This reduced precision can be ameliorated and theoretical accuracy increased by running density functional theory geometry optimization on carefully selected conformers.
Nielson, Felicity F.↗
Rotational-translational energy transfer in rarefied nonequilibrium flows
A new model for simulating the transfer of energy between the translational and rotational modes is derived for a homogeneous gas of diatomic molecules. The model has been developed specifically for use in discrete particle simulation methods where molecular motion and intermolecular collisions are treated at the molecular level. A temperature dependence is introduced which has been predicted by theory and observed in experiment. The new model is applied to the relaxation of rotational temperature, and is found to produce significant differences in comparison with the model normally employed at both high and low temperatures. Calculations have also been performed for a Mach 7 normal shock wave.
Boyd, Iain D.↗
Products of charge exchange by light ions in molecular gases.
Slow charged products of charge exchange collisions by ions in molecular gases, comparing kinetic energies during various reactions
Koopman, D. W.↗
Validity of approximate methods in molecular scattering - Thermal HCl-He collisions
Accurate close coupling scattering calculations are presented for thermal energy HCl-He collisions. The interaction potential is obtained from the Gordon-Kim electron gas model, adjusted to have the correct long-range multipole form. A variety of phenomenological cross sections are computed from the close coupling S matrix, and these are compared with results from several commonly employed approximate methods. In particular, it is found that the total integral, total differential, and gas kinetic cross sections are accurately predicted by the central field approximation which retains just the spherical average of the interaction. Integral inelastic cross sections are represented quite accurately by the coupled states approximation of McGuire and Kouri, but only qualitatively by the effective potential method of Rabitz.
Green, S.↗