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- Cobalt compounds (2)
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Articles 1 - 8 of 8
Full-Text Articles in Physics
Validity Of The Independent-Particle Approximation In X-Ray Photoemission: The Exception, Not The Rule, D. Hansen, Oliver Hemmers, H. Wang, Dennis W. Lindle, P. Focke, I. A. Sellin, Clemens Heske, H. S. Chakraborty, P. C. Deshmukh, S. T. Manson
Validity Of The Independent-Particle Approximation In X-Ray Photoemission: The Exception, Not The Rule, D. Hansen, Oliver Hemmers, H. Wang, Dennis W. Lindle, P. Focke, I. A. Sellin, Clemens Heske, H. S. Chakraborty, P. C. Deshmukh, S. T. Manson
Environmental Studies Faculty Publications
A combined experimental and theoretical study of argon valence photoionization illustrates the discovery of the broad lack of validity of the independent-particle approximation (IPA) for x-ray photoemission. In addition to previously known breakdowns of the IPA, which are limited to high photon energies and regions very near threshold, the observed breakdown in photoionization at intermediate energies demonstrates generally that the IPA is valid only in very restricted domains. These restrictions are expected to be relevant throughout the periodic table, with consequences for a wide variety of applications.
Novel One-Phase Synthesis Of Thiol-Functionalized Gold, Palladium, And Iridium Nanoparticles Using Superhydride, Chanel K. Yee, Rainer Jordan, Abraham Ulman, Henry White, Alexander H. King, Miriam Rafailovich, Jonathan Sokolov
Novel One-Phase Synthesis Of Thiol-Functionalized Gold, Palladium, And Iridium Nanoparticles Using Superhydride, Chanel K. Yee, Rainer Jordan, Abraham Ulman, Henry White, Alexander H. King, Miriam Rafailovich, Jonathan Sokolov
Alexander H. King
A new, facile, general one-phase synthesis for thiol-functionalized gold, palladium, and iridium nanoparticles, using tetrahydrofuran (THF) as the solvent and lithium triethylborohydride (Superhydride) as the reducing agent, is presented. For octadecanethiol-functionalized gold (Au/ODT) nanoparticles, HRTEM of drop-cast particle-films revealed the formation of spherical particles of d = 4 ± 0.3 nm average size. Electron diffraction shows fcc packing arrangement, similar to that of bulk gold. The crystalline gold cores are surrounded with closely packed n-alkyl chains mainly in an all-trans conformation, adopting orthorhombic packing as confirmed by FTIR spectroscopy. Particles are arranged in a discrete solidlike assembly with a correlation …
The He-Lih Potential Energy Surface Revisited. I. An Interpolated Rigid Rotor Surface, Robert Hinde
The He-Lih Potential Energy Surface Revisited. I. An Interpolated Rigid Rotor Surface, Robert Hinde
Chemistry Publications and Other Works
We reconsider the potential energy surface of the He–LiH system recently examined by Gianturco and co-workers [F. A. Gianturco et al., Chem. Phys. 215, 227 (1997)]. We compute the He–LiH interaction energy at the CCSD(T) level using large correlation consistent atomic basis sets supplemented with bond functions. To capture the severe anisotropy of the He–LiH potential, we interpolate our ab initio points in the angular direction with cubic splines, then expand the splines in terms of Legendre polynomials. The resulting smooth potential surface differs substantially from that of Gianturco et al.; in particular, our attractive He–LiH well is more …
Resistivity, Thermopower And The Correlation To Infrared Active Vibrations Of Mn1.56co0.96ni0.48o4 Spinel Films Sputtered In An Oxygen Partial Pressure Series, Rand Dannenberg, S. Baliga, R. J. Gambino, Alexander H. King, A. P. Doctor
Resistivity, Thermopower And The Correlation To Infrared Active Vibrations Of Mn1.56co0.96ni0.48o4 Spinel Films Sputtered In An Oxygen Partial Pressure Series, Rand Dannenberg, S. Baliga, R. J. Gambino, Alexander H. King, A. P. Doctor
Alexander H. King
Mn1.56Co0.96Ni0.48O4 spinel was sputter deposited using a series of oxygen partial pressures. Electrical resistivity versus temperature and thermopower versus temperature measurements at each oxygen partial pressure were made. The variations of the thermopower and resistivity with oxygen partial pressure are consistent with a change in the ratio of Mn3+ to Mn4+ cations, which occurs due to changes of oxygen content of the material. The weak temperature dependence of the thermopower indicates small polaron hopping is the charge transport mechanism. Combining the models of Mott and Schnakenberg to analyze the transport data, we find that the Debye temperature (or frequency) is …
Infrared Optical Properties Of Mn1.56co0.96ni0.48o4 Spinel Films Sputter Deposited In An Oxygen Partial Pressure Series, Rand Dannenberg, S. Baliga, R. J. Gambino, Alexander H. King, A. P. Doctor
Infrared Optical Properties Of Mn1.56co0.96ni0.48o4 Spinel Films Sputter Deposited In An Oxygen Partial Pressure Series, Rand Dannenberg, S. Baliga, R. J. Gambino, Alexander H. King, A. P. Doctor
Alexander H. King
Mn1.56Co0.96Ni0.48O4 spinel films were sputter deposited onto silicon substrates using a series of oxygen partial pressures. Fourier transform infrared transmission and reflectance, and Raman scattering measurements were made. The 1–25 μm wavelength range was examined using these optical techniques. The complex index of refraction was calculated for this entire wavelength range. Infrared active vibrations were analyzed using multiple oscillator analysis, Kramers–Kronig analysis, and derivative reflectance spectroscopy. The Raman and infrared active lattice vibrations were observed to shift with increasing oxygen partial pressure during film deposition, and were consistent with the earlier published shift in Debye frequency calculated from resistivity data. …
The He-Lih Potential Energy Surface Revisited. I. An Interpolated Rigid Rotor Surface, Robert Hinde
The He-Lih Potential Energy Surface Revisited. I. An Interpolated Rigid Rotor Surface, Robert Hinde
Robert Hinde
We reconsider the potential energy surface of the He–LiH system recently examined by Gianturco and co-workers [F. A. Gianturco et al., Chem. Phys. 215, 227 (1997)]. We compute the He–LiH interaction energy at the CCSD(T) level using large correlation consistent atomic basis sets supplemented with bond functions. To capture the severe anisotropy of the He–LiH potential, we interpolate our ab initio points in the angular direction with cubic splines, then expand the splines in terms of Legendre polynomials. The resulting smooth potential surface differs substantially from that of Gianturco et al.; in particular, our attractive He–LiH well is more …
Reply To Comment On ‘Nondipole Resonant X-Ray-Raman Spectroscopy: Polarized Inelastic Scattering At The K Edge Of Cl2,’, J. D. Mills, J. A. Sheehy, T. A. Ferrett, S. H. Southworth, R. Mayer, Dennis W. Lindle, P. W. Langhoff
Reply To Comment On ‘Nondipole Resonant X-Ray-Raman Spectroscopy: Polarized Inelastic Scattering At The K Edge Of Cl2,’, J. D. Mills, J. A. Sheehy, T. A. Ferrett, S. H. Southworth, R. Mayer, Dennis W. Lindle, P. W. Langhoff
Chemistry and Biochemistry Faculty Research
Mills et al. Reply: In their Comment on our Letter [1], Gel’mukhanov and Ågren [2] reiterate recent assertions [3] based on their earlier theoretical studies [4]. The primary purpose of their Comment is apparently to refute our stated conclusion that core-excited-state localization/ delocalization mechanisms are irrelevant to interpretations of reported Raman scattering experiments on homonuclear diatomic molecules.
Semiclassical Calculation Of Cumulative Reaction Probabilities, Sophya V. Garashchuk, D. J. Tannor
Semiclassical Calculation Of Cumulative Reaction Probabilities, Sophya V. Garashchuk, D. J. Tannor
Faculty Publications
Calculation of chemical reaction rates lies at the very core of theoretical chemistry. The essential dynamical quantity which determines the reaction rate is the energy-dependent cumulative reaction probability, N(E), whose Boltzmann average gives the thermal rate constant, k(T). Converged quantum mechanical calculations of N(E) remain a challenge even for three- and four-atom systems, and a longstanding goal of theoreticians has been to calculate N(E) accurately and efficiently using semiclassical methods. In this article we present a variety of methods for achieving this goal, by combining semiclassical initial value …