Polarization of Lyman alpha radiation emitted in electron collisions with hydrogen atoms and molecules
Polarization of Lyman alpha radiation emitted in electron collisions with hydrogen atoms and molecules
Fite, W. L.↗
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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↗
Elucidating the water–anatase TiO 2 (101) interface structure using infrared signatures and molecular dynamics
The structure and dynamics of water on solid surfaces critically affect the chemistry of materials in ambient and aqueous environments. Here, we investigate the hydrogen bonding network of water adsorbed on the majority (101) surface of anatase TiO 2 , a widely used photocatalyst, using polarization- and azimuth-resolved infrared spectroscopy combined with neural network potential molecular dynamics simulations. Our results show that one monolayer of water saturates the undercoordinated titanium (Ti 5c ) sites, forming one-dimensional chains of molecule hydrogen bonded to surface undercoordinated bridging oxygen (O 2c ) atoms. As the coverage increases, water adsorption on O 2c sites leads to significant restructuring of the water monolayer and the formation of a two-dimensional hydrogen bond network characterized by tightly bound pairs of water molecules on adjacent Ti 5c and O 2c sites. This structural motif likely persists at ambient conditions, influencing the reactions occurring there. In conclusion, the results reported here provide critical details of the structure of the water–anatase (101) interface that were previously hypothesized but unconfirmed experimentally.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Mechanism for forming hydrogen chloride and sodium sulfate from sulfur trioxide, water, and sodium chloride
A molecular orbital study of sodium sulfate and hydrogen chloride formation from sulfur trioxide, water, and sodium chloride shows no activation barrier, in agreement with recent experimental work of Kohl, Fielder, and Stearns. Two overall steps are found for the process. First, gas-phase water reacts with sulfur trioxide along a pathway involving a linear O-H-O transition state yielding closely associated hydroxyl and bisulfite which rearrange to become a hydrogen sulfate molecule. Then the hydrogen sulfate molecule transfers a hydrogen atom to a surface chloride in solid sodium chloride while an electron and a sodium cation simultaneously transfer to yield sodium bisulfate and gas-phase hydrogen chloride. This process repeats. Both of these steps represent well-known reactions for which mechanisms have not been previously determined.
Anderson, A. B.↗
Rotational excitation in H2-H2 collisions - Close-coupling calculations
Rotational excitation in molecule-molecule collisions has been treated for the first time by accurate quantum close-coupling scattering calculations, employing an expansion basis set of two to three rotational levels for each molecule and correctly accounting for exchange of identical particles. Elastic and inelastic cross sections have been computed for collisions of para-para, ortho-ortho, and para-ortho hydrogen molecules assuming an intermolecular potential suggested previously. The accuracy of recent 'effective potential' calculations is demonstrated by comparison with the exact quantum results.
Green, S.↗
Correlation of theory and experiment for high-pressure hydrogen
Recent quantum calculations and high-pressure experiments both agree on the magnitude of the forces with which hydrogen molecules interact. The calculated forces have to be determined in two steps: the repulsion is determined by Hartree-Fock calculations while the attraction is deduced semiempirically. The experimental forces are inferred from recent data on hydrogen shockcompressed to 214 kbar. The agreement indicates the usefulness of a pair-potential description of dense hydrogen and suggests, using potentials consistent with both theory and experiment, that pressures of at least 1.7 Mbar will be required to make metallic hydrogen. The expected lifetime of the metal at atmospheric pressure is very short.
Hoover, W. G.↗
Novel Hydrogen Clathrate Hydrate
We report a new hydrogen clathrate hydrate synthesized at 1.2 GPa and 298 K documented by single-crystal x-ray diffraction, Raman spectroscopy, and first-principles calculations. The oxygen sublattice of the new clathrate hydrate matches that of ice II, while hydrogen molecules are in the ring cavities, which results in the trigonal R3c or R¯3c space group (proton ordered or disordered, respectively) and the composition of ( H 2 O) 6 H 2 . Raman spectroscopy and theoretical calculations reveal a hydrogen disordered nature of the new phase $C$$^{'}_{1}$, distinct from the well-known ordered C 1 clathrate, to which this new structure transforms upon compression and/or cooling. Furthermore, this new clathrate phase can be viewed as a realization of a disordered ice II, unobserved before, in contrast to all other ordered ice structures.
36 MATERIALS SCIENCE↗
Hyperfine splittings and g sub F values of metastable H sub 2.
Energy from hydrogen molecule interaction with magnetic field and from hyperfine interaction expressed as products of irreducible spherical tensors
MAGNETIC FIELD↗
Effects of introducing a gas into the free-electron laser
The introduction of a gas into the wiggler section of a free electron laser (FEL) alters the phase velocity of the electromagnetic wave, and so changes the synchronism condition relating wavelength to wiggler parameters and beam energy. This provides a means for tuning the frequency of an oscillator, with the addition of 200 torr of hydrogen gas, the wavelength of a FEL operating in the near infrared without gas was reduced by 0.73 microns. The plasma generated from ionization of the hydrogen molecules by collisions with the electron beam diminished the oscillator gain, but this effect was eliminated by the addition of less than 0.1 percent of an electron attachment gas. Gain is also reduced by multiple scattering of the beam electrons, but this effect is not severe for a 1-m wiggler length. When hydrogen is used, a FEL with fixed wiggler parameters and electron energy can be tuned from the near infrared to about 1200 A, and, with helium, the wavelength can be reduced to 600 A.
Pantell, R. H.↗
Unraveling Nonequilibrium Generation of Atomic Nitrogen and Hydrogen in Plasma-Aided Ammonia Synthesis
In this study, nonequilibrium generation of atomic nitrogen and hydrogen governing ammonia production both in the gas phase and on the catalyst surface is critical to plasma-aided ammonia synthesis. Here, this work studies the nonequilibrium generation of atomic nitrogen and hydrogen with a focus on the kinetic role of vibrational energy transfer of hydrogen molecules in plasma-aided ammonia synthesis. By combining two-photon absorption laser-induced fluorescence measurements and plasma kinetic modeling, we found that plasma not only generates ammonia but also produces critical H, N, and NH radicals via both electron impact and vibrational energy transfer excitations. The vibrational energy transfer from the excited hydrogen H 2 (v = 1) to higher vibrational levels H 2 (v = 2–3) via the V–V exchange (H 2 (v)–H 2 (v)) and V–V' exchange (N 2 (v)–H 2 (v)) significantly enhances the H and NH production and then promotes the coupling between N and NH for ammonia synthesis both in the gas phase and on the catalyst surface.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
H2, CO and Dust Emission Around Low Mass Stars
We model the thermal balance, the chemistry, and the radiative transfer in dusty disks orbiting young, low mass stars. These models are motivated by observations of infrared and ultraviolet transitions of H2 from protoplanetary disks, as well as millimeter and submillimeter observations of other molecules such as CO, and infrared continuum observations of the dust. The dust grains are heated primarily by the stellar radiation and the infrared radiation field produced by the dust itself. The gas is heated by collisions with warmer dust grains, X-rays from the region close to the stellar surface, UV pumping of hydrogen molecules, and the grain photoelectric heating mechanism initiated by UV photons from the central star. We treat cases where the gas to dust ratio is high, because the dust has settled to the midplane and coagulated into relatively large objects. We discuss situations in which the infrared emission from H2 can be detected, and how the comparison of the observations with our models can deduce physical parameters such as the mass and the density and temperature distribution of the gas.
Hollenbach, David↗
Gas Heating, Chemistry and Photoevaporation in Protostellar Disks
We model the thermal balance, the chemistry, and the radiative transfer in dusty disks orbiting young, low mass stars. These models are motivated by observations of infrared and ultraviolet transitions of H2 from protoplanetary disks, as well as millimeter and submillimeter observations of other molecules such as CO, and infrared continuum observations of the dust. The dust grains are heated primarily by the stellar radiation and the infrared radiation field produced by the dust itself. The gas is heated by collisions with warmer dust grains, X-rays from the region close to the stellar surface, UV pumping of hydrogen molecules, and the grain photoelectric heating mechanism initiated by UV photons from the central star. We treat cases where the gas to dust ratio is high, because the dust has settled to the midplane and coagulated into relatively large objects. We discuss situations in which the infrared emission from H2 can be detected, and how the comparison of the observations with our models can deduce physical parameters such as the mass and the density and temperature distribution of the gas.
Hollenbach, David↗
H2, CO and Dust Emission Around Low Mass Stars
We model the thermal balance, the chemistry, and the radiative transfer in dusty disks orbiting young, low mass stars. These models are motivated by observations of infrared and ultraviolet transitions of H2 from protoplanetary disks, as well as millimeter and submillimeter observations of other molecules such as CO, and infrared continuum observations of the dust. The dust grains are heated primarily by the stellar radiation and the infrared radiation field produced by the dust itself. The gas is heated by collisions with warmer dust grains, X-rays from the region close to the stellar surface, UV (ultraviolet) pumping of hydrogen molecules, and the grain photoelectric heating mechanism initiated by UV photons from the central star. We treat cases where the gas to dust ratio is high, because the dust has settled to the midplane and coagulated into relatively large objects. We discuss situations in which the infrared emission from H2 can be detected, and how the comparison of the observations with our models can deduce physical parameters such as the mass and the density and temperature distribution of the gas.
Hollenbach, David↗
Collisional excitation of interstellar molecules - Water
Rate constants for excitation of water molecules by collisions with He atoms have been obtained from extensive theoretical calculations. For ortho-H2O, rates are presented for all spectroscopic levels below 1000/cm and for kinetic temperatures to 500 K; for para-H2O, levels below 300/cm and kinetic temperatures to 250 K are included. It is suggested that rates of excitation by collisions with hydrogen molecules are similar to those for He atoms.
Green, S.↗
International Halley Watch: Discipline specialists for radio science
Some 34 radio observatories in 18 countries are participating in the Radio Science Net of the International Halley Watch. Approximately 100 radio astronomers are contributing to this effort, which has included observations of comets P/Crommelin and P/Giacobini-Zinner as well as P/Halley. It is clear that the record of data for the 18 cm OH ground state lambda doublet, which provides fundamental information on the gas production rate, kinematics, and potentially the magnetic field in the coma, will be vastly more complete and of higher accuracy than has even been obtained on any previous comet. The coverage by a number of radio observatories will enable short period variations to be studied and correlated with simultaneous data obtained at other wavelengths. Likewise, the first definitive detection of the important parent molecule hydrogen cyanide in a comet was obtained and is being studied by groups in the United States, Sweden, and France. The first detection of the comet with the Very Large Array telescope operated by NRAO was achieved and has produced exciting results for the distribution of emission at high angular resolution from the OH radical. At this writing data are still being obtained and being processed, and there are still strong indications that exciting information will be obtained from radar studies of P/Halley and from searches for additional parent molecules.
Irvine, W. M.↗
Methods to Calculate Electronic Excited-State Dynamics for Molecules on Large Metal Clusters with Many States: Ensuring Fast Overlap Calculations and a Robust Choice of Phase
Here, we present an efficient set of methods for propagating excited-state dynamics involving a large number of configuration interaction singles (CIS) or Tamm-Dancoff approximation (TDA) single-reference excited states. Specifically, (i) following Head-Gordon et al., we implement an exact evaluation of the overlap of singly-excited CIS/TDA electronic states at different nuclear geometries using a biorthogonal basis and (ii) we employ a unified protocol for choosing the correct phase for each adiabat at each geometry. For many-electron systems, the combination of these techniques significantly reduces the computational cost of integrating the electronic Schrodinger equation and imposes minimal overhead on top of the underlying electronic structure calculation. As a demonstration, we calculate the electronic excited-state dynamics for a hydrogen molecule scattering off a silver metal cluster, focusing on high-lying excited states, where many electrons can be excited collectively and crossings are plentiful. Interestingly, we find that the high-lying, plasmon-like collective excitation spectrum changes with nuclear dynamics, highlighting the need to simulate non-adiabatic nuclear dynamics and plasmonic excitations simultaneously. In the future, the combination of methods presented here should help theorists build a mechanistic understanding of plasmon-assisted charge transfer and excitation energy relaxation processes near a nanoparticle or metal surface.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
An Orbital Basis Set for Double Photoionization of Atoms and Molecules
The ab initio theoretical treatment of one-photon double photoionization processes has been limited to atoms and diatomic molecules by the challenges posed by large grid-based representations of the double ionized continuum wave function. To provide a path for extensions to polyatomics, an energy-adapted orbital basis approach is demonstrated that reduces the dimensions of such representations and simultaneously allows larger time steps in time-dependent computational descriptions of double ionization. Additionally, an algorithm that exploits the diagonal nature of the two-electron integrals in the grid basis and dramatically accelerates the transformation between grid and orbital representations is presented. Excellent agreement between the present results and benchmark theoretical calculations is found for H – and Be atoms, as well as the hydrogen molecule, including for the triply differential cross sections that relate the angular distribution and energy sharing of all of the particles in the molecular frame.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Transport Mechanisms of Hydrogen Gas and Ions in Poly(potassium acrylate) Electrolytes
Poly(potassium acrylate) (PAAK) in high concentration KOH solutions is a promising electrolyte for use in alkaline zinc batteries. Atomistic molecular dynamics simulations are used to investigate the transport mechanisms of hydrogen gas and zincate ions through both KOH solutions and PAAK solutions with comparable concentrations of KOH. Hydrogen molecules do not interact with the ions or the polymer, and simply diffuse through the system. Furthermore, their diffusion constant decreases with both increasing KOH concentration and when in the polymer, due to the increased viscosity of the solution. By contrast, zincate ions form long-lived clusters with the PAAK chains which significantly slow their diffusion.
Batteries↗