The electronic states of SeF: A reinterpretation of the chemiluminescent emission of the reaction of selenium with fluorine

The low-lying doublet and quartet electronic states of the species SeF correlating with the first dissociation channel are investigated theoretically at a high-level of electronic correlation treatment, namely, the complete active space self-consistent field/multireference single and double excitations configuration interaction (CASSCF/MRSDCI) using a quintuple-zeta quality basis set including a relativistic effective core potential for the selenium atom. Potential energy curves for (Lambda+S) states and the corresponding spectroscopic properties are derived that allows for an unambiguous assignment of the only spectrum known experimentally as due to a spin-forbidden X (2)Pi-a (4)Sigma(-) transition, and not a A (2)Pi-X (2)Pi transition as assumed so far. For the bound excited doublets, yet unknown experimentally, this study is the first theoretical characterization of their spectroscopic properties. Also the spin-orbit coupling constant function for the X (2)Pi state is derived as well as the spin-orbit coupling matrix element between the X (2)Pi and a (4)Sigma(-) states. Dipole moment functions and vibrationally averaged dipole moments show SeF to be a very polar species. An overview of the lowest-lying spin-orbit (Omega) states completes this description. (C) 2010 American Institute of Physics. [doi: 10.1063/1.3426315]

PARTITIONED ANALYSIS FOR DIMENSIONALLY-HETEROGENEOUS HYDRAULIC NETWORKS

In this work an iterative strategy is developed to tackle the problem of coupling dimensionally-heterogeneous models in the context of fluid mechanics. The procedure proposed here makes use of a reinterpretation of the original problem as a nonlinear interface problem for which classical nonlinear solvers can be applied. Strong coupling of the partitions is achieved while dealing with different codes for each partition, each code in black-box mode. The main application for which this procedure is envisaged arises when modeling hydraulic networks in which complex and simple subsystems are treated using detailed and simplified models, correspondingly. The potentialities and the performance of the strategy are assessed through several examples involving transient flows and complex network configurations.

A carbon isotope challenge to the snowball Earth

The snowball Earth hypothesis postulates that the planet was entirely covered by ice for millions of years in the Neoproterozoic era, in a self-enhanced glaciation caused by the high albedo of the ice-covered planet. In a hard-snowball picture, the subsequent rapid unfreezing resulted from an ultra-greenhouse event attributed to the buildup of volcanic carbon dioxide (CO(2)) during glaciation(1). High partial pressures of atmospheric CO(2) (p(CO2); from 20,000 to 90,000 p. p. m. v.) in the aftermath of the Marinoan glaciation (similar to 635 Myr ago) have been inferred from both boron and triple oxygen isotopes(2,3). These p(CO2) values are 50 to 225 times higher than present-day levels. Here, we re-evaluate these estimates using paired carbon isotopic data for carbonate layers that cap Neoproterozoic glacial deposits and are considered to record post-glacial sea level rise(1). The new data reported here for Brazilian cap carbonates, together with previous ones for time-equivalent units(4-8), provide p(CO2) estimates lower than 3,200 p. p. m. v.-and possibly as low as the current value of similar to 400 p. p. m. v. Our new constraint, and our reinterpretation of the boron and triple oxygen isotope data, provide a completely different picture of the late Neoproterozoic environment, with low atmospheric concentrations of carbon dioxide and oxygen that are inconsistent with a hard-snowball Earth.

Cladistic analysis of the suborder Conulariina Miller and Gurley, 1896 (Cnidaria, Scyphozoa; Vendian-Triassic)

Results of a cladistic analysis of the suborder Conulariina Miller and Gurley, 1896, a major extinct (Vendian-Triassic) group of scyphozoan cnidarians, are presented. The analysis sought to test whether the three conulariid subfamilies (Conulariinae Walcott, 1886, Paraconulariinae Sinclair, 1952 and Ctenoconulariinae Sinclair, 1952) recognized in the Treatise on Invertebrate Paleontology ( TIP) are monophyletic. A total of 17 morphological characters were scored for 16 ingroup taxa, namely the genera Archaeoconularia, Baccaconularia, Climacoconus, Conularia, Conulariella, Conularina, Ctenoconularia, Eoconularia, Glyptoconularia, Metaconularia, Notoconularia, Paraconularia, Pseudoconularia, Reticulaconularia, Teresconularia and Vendoconularia. The extant medusozoan taxa Cubozoa, Stauromedusae, Coronatae and Semaeostomeae served as outgroups. Unweighted analysisof the data matrix yielded 1057 trees, and successive weighting analysis resulted in one of the 1057 original trees. The ingroup is monophyletic with two autapomorphies: (1) the quadrate geometry of the oral region; and (2) the presence of a mineralized (phosphatic) periderm. Within the ingroup, the clade (Vendoconularia, Teresconularia, Conularina, Eoconularia) is supported by the sinusoidal longitudinal geometry of the transverse ridges, and the much larger clade (Baccaconularia, Glyptoconularia, Metaconularia, Pseudoconularia, Conularia, Ctenoconularia, Archaeoconularia, Notoconularia, Climacoconus, Paraconularia, Reticulaconularia) is supported by the presence of external tubercles, which, however, were lost in the clade (Notoconularia, Climacoconus, Paraconularia, Reticulaconularia). As proposed by Van Iten et al. (2000), the clade (Notoconularia, Climacoconus, Paraconularia, Reticulaconularia) is supported by the termination and alternation of the transverse ribs in the corner sulcus. The previously recognized subfamilies Conulariinae, Paraconulariinae and Ctenoconulariinae were not recovered from this analysis. The diagnostic features of Conulariinae (continuation of the transverse ornament across the corner sulcus and lack of carinae) and Ctenoconulariinae ( presence of carinae) are symplesiomorphic or homoplastic, and Paraconulariinae is polyphyletic. The families Conulariellidae Kiderlen, 1937 and Conulariopsidae Sugiyama, 1942, also recognized in the TIP, are monogeneric, and since they provide no additional phylogenetic information, should be abandoned.