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

Measured electron contribution to Shuttle plasma environment: Abbreviated update

The differential energy spectra of electrons between 1 and 100 eV were measured by an electron spectrometer flown on an early shuttle. This energy range was scanned in 64 incremental steps with a resolution of 7%. The most striking feature that was observed throughout these spectra was a relatively flat distribution of the higher energy electrons out to 100 eV. This is in contrast to normal ambient spectra which consistently show a rapid decline in quantitative flux beyond 50 to 55 eV. The lower energy (1 to 2 eV) end of these spectra showed steep thermal trails comparable to normal ambient spectral structure. In general, daytime fluxes were significantly higher than those obtained during nighttime measurements. Quantitative flux excursions which may possibly be associated with thruster firing were frequently observed. Spectral structure suggestive of the N2 vibrational excitation energy loss mechanism was also seen in the data from some measurement periods. Examples of these spectra are shown and possible correlations are discussed

Gas Analysis by Absorption

There is practically only one method of gas analysis. This was worked out many years ago by Bunsen, Hempel, and Winkler and consists in the successive absorption with different chemicals of the various constituents of the gas. The only improvement to this method is the oxidation and combustion of different components of a mixture followed by absorption

HST imaging of hyperluminous infrared galaxies

We present HST WFPC2 I band imaging for a sample of 9 Hyperluminous Infrared Galaxies spanning a redshift range 0.45 < z < 1.34. Three of the sample have morphologies showing evidence for interactions, six are QSOs. Host galaxies in the QSOs are reliably detected out to z ~ 0.8. The detected QSO host galaxies have an elliptical morphology with scalelengths spanning 6.5 < r_{e}(Kpc) < 88 and absolute k corrected magnitudes spanning -24.5 < M_{I} < -25.2. There is no clear correlation between the IR power source and the optical morphology. None of the sources in the sample, including F15307+3252, show any evidence for gravitational lensing. We infer that the IR luminosities are thus real. Based on these results, and previous studies of HLIRGs, we conclude that this class of object is broadly consistent with being a simple extrapolation of the ULIRG population to higher luminosities; ULIRGs being mainly violently interacting systems powered by starbursts and/or AGN. Only a small number of sources whose infrared luminosities exceed 10^{13}Lsun are intrinsically less luminous objects which have been boosted by gravitational lensing.Comment: 16 Pages. Accepted for publication in MNRA

The X-ray Spectrum of the z=6.30 QSO SDSS J1030+0524

We present a deep XMM-Newton observation of the z=6.30 QSO SDSS J1030+0524, the second most distant quasar currently known. The data contain sufficient counts for spectral analysis, demonstrating the ability of XMM-Newton to measure X-ray spectral shapes of z~6 QSOs with integration times >100ks. The X-ray spectrum is well fit by a power law with index Gamma=2.12 +/- 0.11, an optical-X-ray spectral slope of a_{ox}=-1.80, and no absorption excess to the Galactic value, though our data are also consistent with a power law index in the range 2.02 < Gamma < 2.5 and excess absorption in the range 0 < N_H(cm^-2) < 8x10^22. There is also a possible detection (2 sigma) of FeKa emission. The X-ray properties of this QSO are, overall, similar to those of lower-redshift radio-quiet QSOs. This is consistent with the statement that the X-ray properties of radio-quiet QSOs show no evolution over 0<z<6.3. Combined with previous results, this QSO appears indistinguishable in any way from lower redshift QSOs, indicating that QSOs comparable to those seen locally existed less than one Gyr after the Big Bang.Comment: ApJ Letters, accepte

Dielectric friction and polar molecule rotational relaxation

Using the Onsager cavity model the frequency dependent torque due to the long range dipole-dipole interaction is derived for an electric dipole rotating in a polar liquid. This generalizes to all orders the result first order in the angular velocity derived by Fatuzzo and Mason and by Nee and Zwanzig. For a constant angular velocity the dielectric frictional torque on a rotor is shown to depend upon the complex permittivity only at the frequency of rotation and has no zero frequency contribution as given by the first order theory. The effect of dielectric friction upon the rotational Einstein relation and the second fluctuation-dissipation theorem is derived. Unlike the first order theory and consistent with the suggestion of Hubbard and Wolynes this theory invalidates the rotational Einstein relation when long range dipolar coupling effects are included in the theory of rotational relaxation. The first order theory is valid only for high angular frequencies above (2kT/I) . The formulation presented in this report is most conveniently applicable when significant inertial effects are present. In a sample calculation for highly compressed polar gases it is shown that dielectric friction produces a contribution to the angular momentum relaxation time second order in the gas density. This contribution is significant for rapidly rotating polar molecules of small moment of inertia at number densities above 2 × 10 cm

Radio Observations of Infrared Luminous High Redshift QSOs

We present Very Large Array (VLA) observations at 1.4 GHz and 5 GHz of a sample of 12 Quasi-stellar Objects (QSOs) at z = 3.99 to 4.46. The sources were selected as the brightest sources at 250 GHz from the recent survey of Omont et al. (2001). We detect seven sources at 1.4 GHz with flux densities, S_{1.4} > 50 microJy. These centimeter (cm) wavelength observations imply that the millimeter (mm) emission is most likely thermal dust emission. The radio-through-optical spectral energy distributions for these sources are within the broad range defined by lower redshift, lower optical luminosity QSOs. For two sources the radio continuum luminosities and morphologies indicate steep spectrum, radio loud emission from a jet-driven radio source. For the remaining 10 sources the 1.4 GHz flux densities, or limits, are consistent with those expected for active star forming galaxies. If the radio emission is powered by star formation in these systems, then the implied star formation rates are of order 1e3 M_solar/year. We discuss the angular sizes and spatial distributions of the radio emitting regions, and we consider briefly these results in the context of co-eval black hole and stellar bulge formation in galaxies.Comment: to appear in the A