Programs to Compute Distribution Functions and Critical Values for Extreme Value Ratios for Outlier Detection

A set of FORTRAN subprograms is presented to compute density and cumulative distribution functions and critical values for the range ratio statistics of Dixon (1951, The Annals of Mathematical Statistics ) These statistics are useful for detection of outliers in small samples.

Programs to Compute Distribution Functions and Critical Values for Extreme Value Ratios for Outlier Detection

A set of FORTRAN subprograms is presented to compute density and cumulative distribution functions and critical values for the range ratio statistics of Dixon (1951, The Annals of Mathematical Statistics) These statistics are useful for detection of outliers in small sample

Comparing Spirituality and Religiosity on Subjective Well-Being

This study investigated the effects of spirituality and religiosity on subjective well-being. Religiosity was measured as intrinsic and extrinsic orientations using the Revised Religious Life Inventory (RLI-R) and spirituality was measured using the Spiritual Transcendence Scale (STS). Fifty-four participants were recruited from an all-female undergraduate population. Participants completed the RLI-R and STS followed by measures of subjective well-being including life satisfaction, self-esteem, positive and negative affect, and perceived stress. Participants were separated into groups using a median split based on their scores on the subscales of the RLI-R and combined STS scores. The results of the MANOVA indicated that low extrinsic religiosity mediates the relationship between high intrinsic religiosity, and low spirituality with the measures of subjective well-being, including high self-esteem, low negative affect and low perceived stress. Past research has not often separated intrinsic, extrinsic religiosity and spirituality, these findings indicate a need for such separation

A three-dimensional He–CO potential energy surface with improved long-range behavior

A weakness of the ‘‘CBS + corr” He–CO potential energy surface (Peterson and McBane, 2005) has been rectified by constraining the potential to adopt accurate long-range behavior for He–CO distances well beyond 15a0. The resulting surface is very similar to the original in the main part of the interaction. Comparison with accurately known bound-state energies indicates that the surface is slightly improved in the region sampled by the highest lying bound states. The positions of shape and Feshbach resonances within a few cm1 of the j 1/4 1 excitation threshold are essentially unchanged. The low-energy scattering lengths changed noticeably. The revised surface generates a small negative limiting scattering length for collisions with 4 He, while the original surface gave a small positive one. Both surfaces yield scattering lengths quite different from the widely used surface of Heijmen et al. (1997) for both He isotopes

An \u3ci\u3eab initio\u3c/i\u3e Potential Energy Surface for the Ne-CO

A new ab initio two-dimensional potential energy surface for the Ne-CO interaction is described. The surface was obtained by the supermolecule method at the CCSD(T) level of theory. It is compared with several experimental data sets and with the symmetry-adapted perturbation theory (SAPT) surface of Moszynski et al. [J. Phys. Chem. A 101, 4690 (1997)]. The new surface gives modestly better predictions of experimental results that depend on close approach of Ne to CO, but does not describe the ground state geometry as well as the SAPT surface

Photodissociation of ozone in the Hartley band: Product state and angular distributions

Product state properties from the photodissociation of ozone in the ultraviolet Hartley band are investigated by trajectory surface-hopping calculations. The diabatic B and R state potential energy and coupling surfaces of Schinke and McBane [J. Chem. Phys. 132, 044305 (2010)] are employed. The properties computed include rotational and vibrational distributions in both the singlet and triplet channels, the total internal energy distribution in the triplet channel, and the photodissociation anisotropy parameter β role= presentation style= display: inline; line-height: normal; word-spacing: normal; word-wrap: normal; white-space: nowrap; float: none; direction: ltr; max-width: none; max-height: none; min-width: 0px; min-height: 0px; border: 0px; padding: 0px 2px 0px 0px; margin: 0px; position: relative; \u3eββ in the singlet channel. A method for computing β role= presentation style= display: inline; line-height: normal; word-spacing: normal; word-wrap: normal; white-space: nowrap; float: none; direction: ltr; max-width: none; max-height: none; min-width: 0px; min-height: 0px; border: 0px; padding: 0px 2px 0px 0px; margin: 0px; position: relative; \u3eββ from trajectories computed in internal Jacobi coordinates is described. In the singlet channel, the vibrational distribution is in good agreement with the experimental results. The observed increase in β role= presentation style= display: inline; line-height: normal; word-spacing: normal; word-wrap: normal; white-space: nowrap; float: none; direction: ltr; max-width: none; max-height: none; min-width: 0px; min-height: 0px; border: 0px; padding: 0px 2px 0px 0px; margin: 0px; position: relative; \u3eββ with increasing photolysis wavelength is reproduced by the calculations and is attributed to the effects of the bending potential on the B state late in the fragmentation. The computed β role= presentation style= display: inline; line-height: normal; word-spacing: normal; word-wrap: normal; white-space: nowrap; float: none; direction: ltr; max-width: none; max-height: none; min-width: 0px; min-height: 0px; border: 0px; padding: 0px 2px 0px 0px; margin: 0px; position: relative; \u3eββ values are too high with respect to experiment, and the peaks jmax role= presentation style= display: inline; line-height: normal; word-spacing: normal; word-wrap: normal; white-space: nowrap; float: none; direction: ltr; max-width: none; max-height: none; min-width: 0px; min-height: 0px; border: 0px; padding: 0px 2px 0px 0px; margin: 0px; position: relative; \u3ejmaxjmax of the singlet-channel rotational distributions are too low; these discrepancies are attributed to a too steep bending potential at long O–O distances. In the triplet channel, the main part of the internal energy distribution is described well by the calculations, although the detailed structures observed in the experiment are not reproduced. The experimental rotational distributions are well reproduced, although the maxima appear at slightly too high j role= presentation style= display: inline; line-height: normal; word-spacing: normal; word-wrap: normal; white-space: nowrap; float: none; direction: ltr; max-width: none; max-height: none; min-width: 0px; min-height: 0px; border: 0px; padding: 0px 2px 0px 0px; margin: 0px; position: relative; \u3ejj. The triplet state product energy distributions are shown to depend largely on the distribution of hopping points onto the R state surface. A Landau–Zener model constructed as a function of the O2 role= presentation style= display: inline; line-height: normal; word-spacing: normal; word-wrap: normal; white-space: nowrap; float: none; direction: ltr; max-width: none; max-height: none; min-width: 0px; min-height: 0px; border: 0px; padding: 0px 2px 0px 0px; margin: 0px; position: relative; \u3eO2O2 bond distance provides a good physical description of the two-state dynamics. The high internal energy O2 role= presentation style= display: inline; line-height: normal; word-spacing: normal; word-wrap: normal; white-space: nowrap; float: none; direction: ltr; max-width: none; max-height: none; min-width: 0px; min-height: 0px; border: 0px; padding: 0px 2px 0px 0px; margin: 0px; position: relative; \u3eO2O2 products that cannot be attributed to the excitation of the Herzberg states remain unexplained

Photodissociation of Ozone in the Hartley Band: Potential Energy Surfaces, Nonadiabatic Couplings, and Singlet/Triplet Branching Ratio

The lowest five 1A\u27states of ozone, involved in the photodissociation with UV light, are analyzed on the basis of multireference configuration interaction electronic structure calculations with emphasis on the various avoided crossings in different regions of coordinate space. Global diabatic potential energy surfaces are constructed for the lowest four states termed X, A, B, and R. In addition, the off-diagonal potentials that couple the initially excited state B with states R and A are constructed to reflect results from additional electronic structure calculations, including the calculation of nonadiabatic coupling matrix elements. The A/X and A/R couplings are also considered, although in a less ambitious manner. The photodissociation dynamics are studied by means of trajectory surface hopping (TSH) calculations with the branching ratio between the singlet, O(1D)+O2(1Δg), and triplet, O(3P)+O2(3Σ-g), channels being the main focus. The semiclassical branching ratio agrees well with quantum mechanical results except for wavelengths close to the threshold of the singlet channel. The calculated O(1D) quantum yield is approximately 0.90-0.95 across the main part of the Hartley band, in good agreement with experimental data. TSH calculations including all four states show that transitions B→A are relatively unimportant and subsequent transitions A→X/R to the triplet channel are negligible

STUDIES ON THE ECOLOGY OF HYALE NILSSONI (RATHKE) 1843, AN ALGAL-INHABITING AMPHIPOD CRUSTACEAN

The life history, algal preferences and temperature-salinity tolerances of the talitroidean amphipod crustacean, Hyale nilssoni were studied at open coastal and estuarine rocky intertidal shores of New Hampshire. Microhabitat distribution and mouthpart morphology of the sympatric H. nilssoni and H. plumulosa were also compared at Nobska Point, Massachusetts. Hyale nilssoni was the most abundant algal-inhabiting amphipod at New Hampshire study sites where algal morphology in turn was important for algal species preference. The filamentous alga, Polysiphonia lanosa, was readily consumed and most preferred by H. nilssoni in laboratory and field studies. Laboratory studies showed that in the absence of P. lanosa, H. nilssoni chooses ephemerals over the robust, perennials Fucus spiralis and Ascophyllum nodosum for shelter. Scanning electron microscope examination showed that P. lanosa supported the greatest abundance of epimicrobiota among examined algae. It was suggested that P. lanosa, with its densely and finely branched fronds, offered greater protection from predictors and desiccation. At Nobska Point, although some microhabitat overlap occurred between H. nilssoni and H. plumulosa, the former was most abundant among fronds of F. spiralis, while the latter was most abundant in sand-gravel. Coloration and substratum preference may be correlated. In the laboratory, little intermingling of the two species occurred and no interspecific pairing of the sexes was observed. Ultrastructure of the mouthparts indicated that both species are equipped to macerate food material, with the assistance of coarse tooth setae. Hyale plumulosa has had fine tooth setae, and plumose antennae. These antennae could be bent towards the mouth and brushed past the fine tooth setae allowing the ingestion of smaller particles commonly found in the sand-gravel substratum. Body size of H. nilssoni in New Hampshire habitats differed. Body sizes tended to be inversely related to water temperatures. The smaller estuarine adult size did not deter reproduction between open coastal and estuarine adults. Smaller ovigerous female body size was associated with reduced fecundity. At both New Hampshire locations, spring ovigerous females were larger in size and nurtured larger broods than summer-fall ovigerous females. Similar body size and fecundity variation were noted at Nobska Point; however, brooding behavior differed between species. In the laboratory, only one brood per female resulted in juveniles for H. nilssoni, while H. plumulosa had up to four broods per female. Timing of juvenile recruitment corresponded with increased water temperature. Hyale nilssoni reproduced in April, while H. plumulosa began reproduction in May. Juveniles of both species occupied algal fronds. Differences in the timing of reproduction might be important in successful co-existence of the species. Juveniles from open coastal and estuarine habitats did not differ in temperature-salinity tolerance. Survival of juveniles from both habitats at various temperature-salinity combinations was not significantly different as shown by 5-way ANOVA. Survival increased with salinity from 0 to 30(\u27o)/oo, but decreased slightly at 40(\u27o)/oo, and was lower at higher temperatures. Broad environmental tolerance of juveniles would facilitate survival in a variety of habitats