Accurate ab initio anharmonic force field and heat of formation for silane, SiH_4

From large basis set coupled cluster calculations and a minor empirical adjustment, an anharmonic force field for silane has been derived that is consistently of spectroscopic quality ($\pm 1 cm^{-1}$ on vibrational fundamentals) for all isotopomers of silane studied. Inner-shell polarization functions have an appreciable effect on computed properties and even on anharmonic corrections. From large basis set coupled cluster calculations and extrapolations to the infinite-basis set limit, we obtain TAE_0=303.80 \pm 0.18 kcal/mol, which includes an anharmonic zero-point energy (19.59 kcal/mol), inner-shell correlation (-0.36 kcal/mol), scalar relativistic corrections (-0.70 kcal/mol), and atomic spin-orbit corrections (-0.43 kcal/mol). In combination with the recently revised \HVSI{0}, we obtain $\Delta H^{\circ}_{f,0}[SiH_4(g)]=9.9 \pm 0.4 kcal/mol$, in between the two established experimental values.Comment: Mol. Phys., in pres

Heat and extension at mid- and lower crustal levels of the Rio Grande rift

The process by which large amounts (50 to 200 percent) of crustal extension are produced was concisely described by W. Hamilton in 1982 and 1983. More recently, England, Sawyer, P. Morgan and others have moved toward quantifying models of lithospheric thinning by incorporating laboratory and theoretical data on rock rheology as a function of composition, temperature, and strain rate. Hamilton's description identifies three main crustal layers, each with a distinctive mechanical behavior; brittle fracturing and rotation in the upper crust, discontinuous ductile flow in the middle crust and laminar ductile flow in the lower crust. The temperature and composition dependent brittle-ductile transition essentially defines the diffuse boundary between upper and middle crust. It was concluded that the heat responsible for the highly ductile nature of the lower crust and the lensoidal and magma body structures at mid-crustal depths in the rift was infused into the crust by relatively modest ( 10 percent by mass) magmatic upwelling (feeder dikes) from Moho levels. Seismic velocity-versus-depth data, supported by gravity modeling and the fact that volumes of rift related volcanics are relatively modest ( 6000 cubic km) for the Rio Grande system, all imply velocities and densities too small to be consistent with a massive, composite, mafic intrusion in the lower crust

Application of Structural Principles to the Design of Triptycene-Based Molecular Gears with Parallel Axes

This perspective discusses the important aspects of the design of molecular gear systems based on triptycene. Molecular systems are categorized into three classes according to the orientation of the gear axes: i) bent (bevel gears), ii) linear, and ii) parallel (spur gears). To date, no examples of molecular gears in which the axes of rotation lie in parallel have been reported; correspondingly, the bulk of this report focuses on the factors one must evaluate to construct such systems

Perceptions of Common Task Training by Training Managers, Trainers, and Soldiers of a Field Artillery Battalion at Fort Sill, Oklahoma

Agricultural Educatio

Quantum Chemical Prediction of the 13C NMR Shifts in Alkyl and Chlorocorannulenes: Correction of Chlorine Effects

Prediction of the 13C NMR shifts of sym-pentachlorocorannulene and decachlorocorannulene provided impetus for the development of a correction scheme based on a regression of experimental and quantum chemical data. A training set of 15 compounds (18 carbon signals) comprising carbons atoms bearing 1–4 chlorine atoms leads to an estimated error per chlorine atom of about 10–12 ppm. Specifically, linear regression of the data obtained at B3LYP/cc-pVDZ leads to y = −3.77 + 13.11x, with R = 0.982. Ultimately, experiment and theory converge for sym-pentachlorocorannulene and decachlorocorannulene, the former by correction of the theory, the latter by collecting the proper experimental data

Inter-individual coordination in walking chimpanzees

Funding was provided to D.B.B. (St Andrews Undergraduate Research Assistantship Scheme), J.C. and G.K.K. (European Research Council, 609819 SOMICS), and M.K.S. (Swiss National Science Foundation, P2BEP3 175269).Humans, like many other animals, live in groups and coordinate actions with others in social settings.1 Such interpersonal coordination may emerge unconsciously and when the goal is not the coordination of movements, as when falling into the same rhythm when walking together.2 Although one of our closest living relatives, the chimpanzee (Pan troglodytes), shows the ability to succeed in complex joint action tasks where coordination is the goal,3 little is known about simpler forms of joint action. Here, we examine whether chimpanzees spontaneously synchronize their actions with conspecifics while walking together. We collected data on individual walking behavior of two groups of chimpanzees under semi-natural conditions. In addition, we assessed social relationships to investigate potential effects on the strength of coordination. When walking with a conspecific, individuals walked faster than when alone. The relative phase was symmetrically distributed around 0° with the highest frequencies around 0, indicating a tendency to coordinate actions. Further, coordination was stronger when walking with a partner compared with two individuals walking independently. Although the inter-limb entrainment was more pronounced between individuals of similar age as a proxy for height, it was not affected by the kinship or bonding status of the walkers or the behaviors they engaged in immediately after the walk. We conclude that chimpanzees adapt their individual behavior to temporally coordinate actions with others, which might provide a basis for engaging in other more complex forms of joint action. This spontaneous form of inter-individual coordination, often called entrainment, is thus shared with humans.Publisher PDFPeer reviewe

Building FLOW: Federating Libraries on the Web

Individuals, teams, organizations, and networks can be thought of as tiers or classes within the complex grid of technology and practice in which research documentation is both consumed and generated. The panoply of possible classes share with the others a common need for document management tools and practices. The distinctive document management tools and practices used within each represent boundaries across which information could flow openly if technology and metadata standards were to provide an accessible digital framework. The CERN Document Server (CDS), implemented by a research partnership at the San Diego Supercomputer Center (SDSC), establishes a prototype tiered repository system for such a panoply. Research suggests modifications to enable cross-domain information flow and is represented as a metadata grid

Constructions of generalized complex structures in dimension four

Four-manifold theory is employed to study the existence of (twisted) generalized complex structures. It is shown that there exist (twisted) generalized complex structures that have more than one type change loci. In an example-driven fashion, (twisted) generalized complex structures are constructed on a myriad of four-manifolds, both simply and non-simply connected, which are neither complex nor symplectic

Lithospheric processes

This is the final report of a three-year, Laboratory Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL). The main objective was to improve understanding of the origin and evolution of the Earth`s lithosphere by studying selected processes, such as deformation and magmatic intrusion during crustal extension, formation and extraction of mantle melts, fluid transport of heat and mass, and surface processes that respond to deep-seated events. Additional objectives were to promote and develop innovative techniques and to support relevant educational endeavors. Seismic studies suggest that underplating of crust by mantle melts is an important crustal-growth mechanism, that low-angle faults can be seismogenic, and that shear deformation creates mantle anisotropy near plate boundaries. Results of geochemical work determined that magmas from oceanic intraplate islands are derived from a uniform depth in the upper mantle, whereas melts erupted at mid-ocean ridges are mixed from a range of depths. The authors have determined the extent and style of fluid infiltration and trace-element distribution in natural magmatic systems, and, finally, investigated {sup 21}Ne as a tool for dating of surficial materials