The spontaneous ionization of a hydrogen atom in an electric field, 1

Numerical integration of spontaneous ionization of hydrogen atom in electric field using Schroedinger equatio

Optical excitations in organic molecules, clusters and defects studied by first-principles Green's function methods

Spectroscopic and optical properties of nanosystems and point defects are discussed within the framework of Green's function methods. We use an approach based on evaluating the self-energy in the so-called GW approximation and solving the Bethe-Salpeter equation in the space of single-particle transitions. Plasmon-pole models or numerical energy integration, which have been used in most of the previous GW calculations, are not used. Fourier transforms of the dielectric function are also avoided. This approach is applied to benzene, naphthalene, passivated silicon clusters (containing more than one hundred atoms), and the F center in LiCl. In the latter, excitonic effects and the $1s \to 2p$ defect line are identified in the energy-resolved dielectric function. We also compare optical spectra obtained by solving the Bethe-Salpeter equation and by using time-dependent density functional theory in the local, adiabatic approximation. From this comparison, we conclude that both methods give similar predictions for optical excitations in benzene and naphthalene, but they differ in the spectra of small silicon clusters. As cluster size increases, both methods predict very low cross section for photoabsorption in the optical and near ultra-violet ranges. For the larger clusters, the computed cross section shows a slow increase as function of photon frequency. Ionization potentials and electron affinities of molecules and clusters are also calculated.Comment: 9 figures, 5 tables, to appear in Phys. Rev. B, 200

Van der Waals forces in density functional theory: perturbational long-range electron interaction corrections

Long-range exchange and correlation effects, responsible for the failure of currently used approximate density functionals in describing van der Waals forces, are taken into account explicitly after a separation of the electron-electron interaction in the Hamiltonian into short- and long-range components. We propose a "range-separated hybrid" functional based on a local density approximation for the short-range exchange-correlation energy, combined with a long-range exact exchange energy. Long-range correlation effects are added by a second-order perturbational treatment. The resulting scheme is general and is particularly well-adapted to describe van der Waals complexes, like rare gas dimers.Comment: 8 pages, 1 figure, submitted to Phys. Rev.

A comparison of spectral mixture analysis an NDVI for ascertaining ecological variables

In this study, we compare the performance of spectral mixture analysis to the Normalized Difference Vegetation Index (NDVI) in detecting change in a grassland across topographically-induced nutrient gradients and different management schemes. The Konza Prairie Research Natural Area, Kansas, is a relatively homogeneous tallgrass prairie in which change in vegetation productivity occurs with respect to topographic positions in each watershed. The area is the site of long-term studies of the influence of fire and grazing on tallgrass production and was the site of the First ISLSCP (International Satellite Land Surface Climatology Project) Field Experiment (FIFE) from 1987 to 1989. Vegetation indices such as NDVI are commonly used with imagery collected in few (less than 10) spectral bands. However, the use of only two bands (e.g. NDVI) does not adequately account for the complex of signals making up most surface reflectance. Influences from background spectral variation and spatial heterogeneity may confound the direct relationship with biological or biophysical variables. High dimensional multispectral data allows for the application position of techniques such as derivative analysis and spectral curve fitting, thereby increasing the probability of successfully modeling the reflectance from mixed surfaces. The higher number of bands permits unmixing of a greater number of surface components, separating the vegetation signal for further analyses relevant to biological variables

Dynamical aspects of inextensible chains

In the present work the dynamics of a continuous inextensible chain is studied. The chain is regarded as a system of small particles subjected to constraints on their reciprocal distances. It is proposed a treatment of systems of this kind based on a set Langevin equations in which the noise is characterized by a non-gaussian probability distribution. The method is explained in the case of a freely hinged chain. In particular, the generating functional of the correlation functions of the relevant degrees of freedom which describe the conformations of this chain is derived. It is shown that in the continuous limit this generating functional coincides with a model of an inextensible chain previously discussed by one of the authors of this work. Next, the approach developed here is applied to a inextensible chain, called the freely jointed bar chain, in which the basic units are small extended objects. The generating functional of the freely jointed bar chain is constructed. It is shown that it differs profoundly from that of the freely hinged chain. Despite the differences, it is verified that in the continuous limit both generating functionals coincide as it is expected.Comment: 15 pages, LaTeX 2e + various packages, 3 figures. The title has been changed and three references have been added. A large part of the manuscript has been rewritten to improve readability. Chapter 4 has been added. It contains the construction of the generating functional without the shish-kebab approximation and a new derivation of the continuous limit of the freely jointed bar chai

Hyperspectral Imager for the Coastal Ocean (HICO): Overview, Operational Updates, and Coastal Ocean Applications

The Hyperspectral Imager for the Coastal Ocean (HICO) was built to measure inwater properties of complex coastal regions. HICO enables synoptic coverage; 100meter spatial resolution for sampling the variability and spatial irregularity of coastal waters; and high spectral resolution to untangle the signals from chlorophyll, colored dissolved organic matter, suspended sediments and varying bottom types. HICO was built by the Naval Research Laboratory, installed on the International Space Station (ISS) in September 2009, and operated for ONR for the first three years. In 2013, NASA assumed sponsorship of operations in order to leverage HICO's ability to address their Earth monitoring mission. This has opened up access of HICO data to the broad research community. Over 8000 images are now available on NASA's Ocean Color Website (http://oceancolor.gsfc.nasa.gov/cgi/browse.pl?sen=hi). Oregon State University's HICO website (http://hico.coas.oregonstate.edu) remains the portal for researchers to request new collections and access their requested data. We will present updates on HICO's calibration and improvements in geolocation and show examples of the use of HICO data to address issues in the coastal ocean and Great Lakes

Jahn Teller Effect of Cations in Water: The Cupric Ion in Water

We report a molecular dynamics model for the Jahn Teller effect in the solvation shell of a cation in solution in an aqueous liquid. We apply the model to the cupric ion and compare results with results of neutron scattering experiments on copper chlorate solutions. We conclude that the original interpretation of the experiments in terms of a Jan Teller effect may require modification

Theoretical study of O adlayers on Ru(0001)

Recent experiments performed at high pressures indicate that ruthenium can support unusually high concentrations of oxygen at the surface. To investigate the structure and stability of high coverage oxygen structures, we performed density functional theory calculations, within the generalized gradient approximation, for O adlayers on Ru(0001) from low coverage up to a full monolayer. We achieve quantitative agreement with previous low energy electron diffraction intensity analyses for the (2x2) and (2x1) phases and predict that an O adlayer with a (1x1) periodicity and coverage of 1 monolayer can form on Ru(0001), where the O adatoms occupy hcp-hollow sites.Comment: RevTeX, 6 pages, 4 figure

The rate-limiting step for alkane dehydrogenation in zeolite H-ZSM-5.

We have carried out a computational study of protolytic cracking, dehydrogenation, and H/D exchange of ethane, propane, and butane using a cluster model of H-ZSM-5. Our previous work has demonstrated that quantum-chemical techniques can give quantitatively accurate activation energies for alkane cracking in zeolites [1]. Experimental kinetic studies have shown that the apparent activation energies for cracking and H/D exchange decrease with n-alkane chain length, while for dehydrogenation the energies increase [2,3]. Our goal is to study the dependence of the activation energy on the alkane chain length in these reactions and to understand why the dehydrogenation reaction behaves so differently