Coupled cluster benchmarks of water monomers and dimers extracted from DFT liquid water: the importance of monomer deformations

To understand the performance of popular density-functional theory (DFT) exchange-correlation (xc) functionals in simulations of liquid water, water monomers and dimers were extracted from a PBE simulation of liquid water and examined with coupled cluster with single and double excitations plus a perturbative correction for connected triples [CCSD(T)]. CCSD(T) reveals that most of the dimers are unbound compared to two gas phase equilibrium water monomers, largely because monomers within the liquid have distorted geometries. Of the three xc functionals tested, PBE and BLYP systematically underestimate the cost of the monomer deformations and consequently predict too large dissociation energies between monomers within the dimers. This is in marked contrast to how these functionals perform for an equilibrium water dimer and other small water clusters in the gas phase, which only have moderately deformed monomers. PBE0 reproduces the CCSD(T) monomer deformation energies very well and consequently the dimer dissociation energies much more accurately than PBE and BLYP. Although this study is limited to water monomers and dimers, the results reported here may provide an explanation for the overstructured radial distribution functions routinely observed in BLYP and PBE simulations of liquid water and are of relevance to water in other phases and to other associated molecular liquids.Comment: 10 pages, 8 figures, Submitted to Journal of Chemical Physics, Related information can be found in http://www.fhi-berlin.mpg.de/th

Accretion Disk Temperatures of QSOs: Constraints from the Emission Lines

QSO emission-line spectra are compared to predictions based on theoretical ionizing continua of accretion disks. Observed line intensities do not show the expected trend of higher ionization with higher accretion disk temperature as derived from the black hole mass and accretion rate. This suggests that, at least for accretion rates close to the Eddington limit, the inner disk does not reach temperatures as high as expected from standard disk theory. Modified radial temperature profiles, taking account of winds or advection in the inner disk, achieve better agreement with observation. This conclusion agrees with an earlier study of QSO continuum colors as a function of disk temperature. The emission lines of radio-detected and radio-undetected sources show different trends as a function of disk temperature.Comment: 9 pages, 8 figures, submitted to Ap

High chemical abundances in stripped Virgo spiral galaxies

Based on a comparison of the oxygen abundances in H 2 regions in field and Virgo cluster late type spiral galaxies, Shields, Skillman, & Kennicutt (1991) suggested that the highly stripped spiral galaxies in the Virgo cluster have systematically higher abundances than comparable field galaxies. In April 1991 and May 1992 we used the blue channel spectrograph on the MMT to obtain new observations of 30 H 2 regions in Virgo spiral galaxies. These spectra cover the wavelength range from (O II) lambda 3727 to (S II) lambda 6731. We now have observed at least 4 H II regions in 9 spiral galaxies in the Virgo cluster. Combining (O II) and (O III) line strengths, we calculate the H II region oxygen abundances based on the empirical calibration of Edmunds & Pagel (1984). These observations show: (1) The stripped, low luminosity Virgo spirals (N4689, N4571) truly have abundances characteristic of much more luminous field spirals; (2) Virgo spirals which show no evidence of stripping (N4651, N4713) have abundances comparable to field galaxies; and (3) Evidence for transition galaxies (e.g., N4254, N4321), with marginally stripped disks and marginal abundance enhancements. The new observations presented here confirm the validity of the oxygen over-abundances in the stripped Virgo spirals. Shields et al. (1991) discussed two different mechanisms for producing the higher abundances in the disks of stripped galaxies in Virgo. The first is the supression of infall of near-primordial material, the second is the suppression of radial inflow of metal-poor gas. Distinguishing between the two cases will require more observations of the Virgo cluster spirals and a better understanding of which parameters determine the variation of abundance with radius in field spirals (cf., Garnett & Shields 1987)

The Black Hole Mass - Galaxy Bulge Relationship for QSOs in the SDSS DR3

We investigate the relationship between black hole mass and host galaxy velocity dispersion for QSOs in Data Release 3 of the Sloan Digital Sky Survey. We derive black hole mass from the broad Hbeta line width and continuum luminosity, and the bulge stellar velocity dispersion from the [OIII] narrow line width. At higher redshifts, we use MgII and [OII] in place of Hbeta and [OIII]. For redshifts z < 0.5, our results agree with the black hole mass - bulge velocity dispersion relationship for nearby galaxies. For 0.5 < z < 1.2, this relationship appears to show evolution with redshift in the sense that the bulges are too small for their black holes. However, we find that part of this apparent trend can be attributed to observational biases, including a Malmquist bias involving the QSO luminosity. Accounting for these biases, we find ~0.2 dex evolution in the black hole mass-bulge velocity dispersion relationship between now and redshift z ~ 1.Comment: Accepted by ApJ, 15 pages, 9 figure

Emission-Line Properties of z > 4 Quasars

We present results of a program of high signal-to-noise spectroscopy for 44 QSOs at redshifts > 4 using the MMT and Keck observatories. The quasar spectra cover 1100 -- 1700 A in the rest frame for sources spanning a luminosity range of approximately 2 orders of magnitude. Comparisons between these data and spectra of lower redshift quasars reveal a high degree of similarity, although differences are present in the profiles and the strengths of some emission features. An examination of the luminosity dependence of the emission lines reveals evidence for a weak or absent Baldwin effect among z > 4 QSOs. We compare measurements for objects in our sample with results from other high redshift surveys characterized by different selection techniques. Distributions of equivalent widths for these different ensembles are consistent with a common parent population, suggesting that our sample is not strongly biased, or in any case, subject to selection effects that are not significantly different from other surveys, including the Sloan Digital Sky Survey. Based on this comparison, we tentatively conclude that the trends identified here are representative of high z QSOs. In particular, the data bolster indications of supersolar metallicities in these luminous, high-z sources, which support scenarios that assume substantial star formation at epochs preceding or concurrent with the QSO phenomena.Comment: 26 pages (incl. 9 figures), AASTeX v5.0, to appear in The Astrophysical Journa

Magnetic field dependence of the energy of negatively charged excitons in semiconductor quantum wells

A variational calculation of the spin-singlet and spin-triplet state of a negatively charged exciton (trion) confined to a single quantum well and in the presence of a perpendicular magnetic field is presented. We calculated the probability density and the pair correlation function of the singlet and triplet trion states. The dependence of the energy levels and of the binding energy on the well width and on the magnetic field strength was investigated. We compared our results with the available experimental data on GaAs/AlGaAs quantum wells and find that in the low magnetic field region (B<18 T) the observed transition are those of the singlet and the dark triplet trion (with angular momentum $L_z=-1$), while for high magnetic fields (B>25 T) the dark trion becomes optically inactive and possibly a transition to a bright triplet trion (angular momentum $L_z=0$) state is observed.Comment: 9 pages, 10 figures submitted to Phys. Rev.

A Reevaluation of Canine Dirofilariasis in Northwestern Ohio

Author Institution: Department of Biological Sciences, Bowling Green State UniversityBlood samples from 160 native dogs in 3 northwestern counties of Ohio were examined for Dirofilaria immitis microfilariae during 1976; 6 samples (3.75%) were positive. A comparison was made with data collected in 1971 from the same counties and dogs in the same infection risk stratum. The level of prevalence of D. immitis has remained stable from 1971 (3.04%) through 1976 (3.75%) in these northwestern Ohio counties. Dipetalonema reconditum was not diagnosed in the present study, although a 3.8% prevalence was recorded in 1971

Excitons and charged excitons in semiconductor quantum wells

A variational calculation of the ground-state energy of neutral excitons and of positively and negatively charged excitons (trions) confined in a single-quantum well is presented. We study the dependence of the correlation energy and of the binding energy on the well width and on the hole mass. The conditional probability distribution for positively and negatively charged excitons is obtained, providing information on the correlation and the charge distribution in the system. A comparison is made with available experimental data on trion binding energies in GaAs-, ZnSe-, and CdTe-based quantum well structures, which indicates that trions become localized with decreasing quantum well width.Comment: 9 pages, 11 figure

Preparing Future Leaders: An Integrated Quality Improvement Residency Curriculum

BACKGROUND AND OBJECTIVES: The Accreditation Council for Graduate Medical Education (ACGME) has recognized the importance of quality improvement (QI) training and requires that accredited residencies in all specialties demonstrate that residents are integrated and actively participate in interdisciplinary clinical quality improvement and patient safety activities. However, competing demands in residency training may make this difficult to accomplish. The study\u27s objective is to develop and evaluate a longitudinal curriculum that meets the ACGME requirement for QI and patient safety training and links to patient-centered medical home (PCMH) practices. METHODS: Residents in the Worcester Family Medicine Residency (WFMR) participated in a faculty-developed quality improvement curriculum that included web-based tutorials, quality improvement projects, and small-group sessions across all 3 years of residency. They completed self-evaluations of knowledge and use of curricular activities annually and at graduation, and comparisons were made between two graduating classes, as well as comparison of end of PGY2 to end of PGY3 for one class. RESULTS: Graduating residents who completed the full 3 years of the curriculum rated themselves as significantly more skilled in nine of 15 areas assessed at end of residency compared to after PGY2 and reported confidence in providing future leadership in a focus group. Five areas were also rated significantly higher than prior-year residents. CONCLUSIONS: Involving family medicine residents in a longitudinal curriculum with hands-on practice in implementing QI, patient safety, and chronic illness management activities that are inclusive of PCMH goals increased their self-perceived skills and leadership ability to implement these new and emerging evidence-based practices in primary care