Explicit correlation and basis set superposition error: The structure and energy of carbon dioxide dimer

We have investigated the slipped parallel and t-shaped structures of carbon dioxide dimer [(CO₂)₂] using both conventional and explicitly correlated coupled cluster methods, inclusive and exclusive of counterpoise (CP) correction. We have determined the geometry of both structures with conventional coupled cluster singles doubles and perturbative triples theory [CCSD(T)] and explicitly correlated cluster singles doubles and perturbative triples theory [CCSD(T)-F12b] at the complete basis set (CBS) limits using custom optimization routines. Consistent with previous investigations, we find that the slipped parallel structure corresponds to the global minimum and is 1.09 kJ mol⁻¹ lower in energy. For a given cardinal number, the optimized geometries and interaction energies of (CO₂)₂ obtained with the explicitly correlated CCSD(T)-F12b method are closer to the CBS limit than the corresponding conventional CCSD(T) results. Furthermore, the magnitude of basis set superposition error (BSSE) in the CCSD(T)-F12b optimized geometries and interaction energies is appreciably smaller than the magnitude of BSSE in the conventional CCSD(T) results. We decompose the CCSD(T) and CCSD(T)-F12b interaction energies into the constituent HF or HF CABS, CCSD or CCSD-F12b, and (T) contributions. We find that the complementary auxiliary basis set (CABS) singles correction and the F12b approximation significantly reduce the magnitude of BSSE at the HF and CCSD levels of theory, respectively. For a given cardinal number, we find that non-CP corrected, unscaled triples CCSD(T)-F12b/VXZ-F12 interaction energies are in overall best agreement with the CBS limit

A unique facility for V/STOL aircraft hover testing

The Langley Impact Dynamics Research Facility (IDRF) was modified to obtain static force and moment data and to allow assessment of aircraft handling qualities during dynamic tethered hover flight. Test probe procedures were also established. Static lift and control measurements obtained are presented along with results of limited dynamic tethered hover flight

Oocyte cryopreservation as an adjunct to the assisted reproductive technologies

The document attached has been archived with permission from the editor of the Medical Journal of Australia. An external link to the publisher’s copy is included. See page 2 of PDF for this item.Keith L Harrison, Michelle T Lane, Jeremy C Osborn, Christine A Kirby, Regan Jeffrey, John H Esler and David Mollo

Thermal and Non-thermal Plasmas in the Galaxy Cluster 3C 129

We describe new Chandra spectroscopy data of the cluster which harbors the prototypical "head tail" radio galaxy 3C 129 and the weaker radio galaxy 3C 129.1. We combined the Chandra data with Very Large Array (VLA) radio data taken at 0.33, 5, and 8 GHz (archival data) and 1.4 GHz (new data). We also obtained new HI observations at the Dominion Radio Astrophysical Observatory (DRAO) to measure the neutral Hydrogen column density in the direction of the cluster with arcminute angular resolution. The Chandra observation reveals extended X-ray emission from the radio galaxy 3C 129.1 with a total luminosity of 1.5E+41 erg/s. The X-ray excess is resolved into an extended central source of ~2 arcsec (1 kpc) diameter and several point sources with an individual luminosity up to 2.1E+40 erg/s. In the case of the radio galaxy 3C 129, the Chandra observation shows, in addition to core and jet X-ray emission reported in an earlier paper, some evidence for extended, diffuse X-ray emission from a region east of the radio core. The 12 arcsec x 36 arcsec (6 kpc x 17 kpc) region lies "in front" of the radio core, in the same direction into which the radio galaxy is moving. We use the radio and X-ray data to study in detail the pressure balance between the non-thermal radio plasma and the thermal Intra Cluster Medium (ICM) along the tail of 3C 129 which extends over 15 arcmin (427 kpc). Depending on the assumed lower energy cutoff of the electron energy spectrum, the minimum pressure of the radio plasma lies a factor of between 10 and 40 below the ICM pressure for a large part of the tail. We discuss several possibilities to explain the apparent pressure mismatch.Comment: Accepted for publication in MNRAS. Refereed manuscript. 14 pages, 8 figures, additional panel of Fig. 3 shows asymmetric ICM distributio

EC71-799 Engineering the Irrigation Pumping Plant

Extension Circular 71-799: Engineering the irrigation pumping plant; pumps selection, pump drives, setting up the drives, power units, and direction for matching an electric motor to an irrigation pump

Effects of grass competition upon the establishment of hardwood plantations in Iowa

Third-year results are reported for a test of the effects of removing sod competition, mulching with sod, and root pruning on the survival and growth of black locust, green ash and American elm seedlings planted in both medium and heavy sod covers. Four sizes of sod scalps, 6 (check), 12. 24 and 48 inches in diameter were used. Half of all the plots were mulched with inverted sod, and root-pruned seedlings were used on half of the plots. Two supplementary studies. designed to help explain some of the results of the planting study, also are reported. One of these tested the effects of 12- and 48-inch scalps with and without inverted sod mulch. and those of a check. upon soil moisture during the growing season. This study was located on the heavily sodded area used in the planting study. The other supplementary experiment was designed to determine the permanent wilting point and the relative rates of soil moisture depletion by hardwood tree seedlings and bromegrass over a range of soil moisture values from field capacity to permanent wilting

Forces between functionalized silica nanoparticles in solution

To prevent the flocculation and phase separation of nanoparticles in solution, nanoparticles are often functionalized with short chain surfactants. Here we present fully-atomistic molecular dynamics simulations which characterize how these functional coatings affect the interactions between nanoparticles and with the surrounding solvent. For 5 nm diameter silica nanoparticles coated with poly(ethylene oxide) (PEO) oligomers in water, we determined the hydrodynamic drag on two approaching nanoparticles moving through solvent and on a single nanoparticle as it approaches a planar surface. In most circumstances, acroscale fluid theory accurately predicts the drag on these nano-scale particles. Good agreement is seen with Brenner's analytical solutions for wall separations larger than the soft nanoparticle radius. For two approaching coated nanoparticles, the solvent-mediated (velocity-independent) and lubrication (velocity-dependent) forces are purely repulsive and do not exhibit force oscillations that are typical of uncoated rigid spheres.Comment: 4 pages, 3 fig