Variational calculations of rovibrational states: a precise high-energy potential surface for HCN [and discussion]

We report the results of variational calculations of the rovibrational energy levels of HCN for J = 0, 1 and 2, where we reproduce all the ca. 100 observed vibrational states for all observed isotopic species, with energies up to 18000 cm$^{-1}$, to about $\pm $1 cm$^{-1}$, and the corresponding rotational constants to about $\pm $0.001 cm$^{-1}$. We use a hamiltonian expressed in internal coordinates r$_{1}$, r$_{2}$ and $\theta $, using the exact expression for the kinetic energy operator T obtained by direct transformation from the cartesian representation. The potential energy V is expressed as a polynomial expansion in the Morse coordinates y$_{i}$ for the bond stretches and the interbond angle $\theta $. The basis functions are built as products of appropriately scaled Morse functions in the bond-stretches and Legendre or associated Legendre polynomials of cos $\theta $ in the angle bend, and we evaluate matrix elements by Gauss quadrature. The hamiltonian matripx is factorized using the full rovibrational symmetry, and the basis is contracted to an optimized form; the dimensions of the final hamiltonian matrix vary from 240 $\times $ 240 to 1000 $\times $ 1000.We believe that our calculation is converged to better than 1 cm$^{-1}$ at 18 000 cm$^{-1}$. Our potential surface is expressed in terms of 31 parameters, about half of which have been refined by least squares to optimize the fit to the experimental data. The advantages and disadvantages and the future potential of calculations of this type are discussed.

Hydrogen spillover on carbon-supported metal catalysts studied by inelastic neutron scattering. Surface vibrational states and hydrogen riding modes

Hydrogen spillover on carbon-supported precious metal catalysts has been investigated with inelastic neutron scattering (INS) spectroscopy. The aim, which was fully realized, was to identify spillover hydrogen on the carbon support. The inelastic neutron scattering spectra of Pt/C, Ru/C, and PtRu/C fuel cell catalysts dosed with hydrogen were determined in two sets of experiments: with the catalyst in the neutron beam and, using an annular cell, with carbon in the beam and catalyst pellets at the edge of the cell excluded from the beam. The vibrational modes observed in the INS spectra were assigned with reference to the INS of a polycyclic aromatic hydrocarbon, coronene, taken as a molecular model of a graphite layer, and with the aid of computational modeling. Two forms of spillover hydrogen were identified: H at edge sites of a graphite layer (formed after ambient dissociative chemisorption of H-2), and a weakly bound layer of mobile H atoms (formed by surface diffusion of H atoms after dissociative chernisorption of H-2 at 500 K). The INS spectra exhibited characteristic riding modes of H on carbon and on Pt or Ru. In these riding modes H atoms move in phase with vibrations of the carbon and metal lattices. The lattice modes are amplified by neutron scattering from the H atoms attached to lattice atoms. Uptake of hydrogen, and spillover, was greater for the Ru containing catalysts than for the Pt/C catalyst. The INS experiments have thus directly demonstrated H spillover to the carbon support of these metal catalysts.

Electrically detected and conventional magnetic resonance investigation of surface and bulk states in polyaniline thin films

Electrically detected magnetic resonance (EDMR) and electron paramagnetic resonance (EPR) were used to investigate emeraldine base polyaniline films. The magnetic susceptibility presented a Curie (localized spins)-Pauli (delocalized spins) transition at 240 K, when we also observed a transition in the dependence of the g factor with temperature (T). Peak-to-peak linewidth decreases with increasing temperature, reflecting that motional narrowing limits the hyperfine and dipolar broadening in this polymer. EDMR spectra could only be observed above 250 K in accordance to EPR results. Surface and bulk transport could be separated and their analysis reflected the effect of magnetic interaction with oxygen. (c) 2007 American Institute of Physics.

Effective Surface Water Quality Policies: A Contrast of Policies in the United States and the European Union

The United States and the European Union each have their own policy approach to protect surface water quality. Both policy approaches are similar in many ways. Both rely heavily on command and control. However, there are differences in the application of the details. Both the U.S. and E.U. began current efforts to protect surface water quality in the 1970s, yet quality continues to less than desired in both places. Both have reduced point source pollutants but have had difficulty controlling non-point source pollutants even though policies have been in place for many decades. The successes and failures of the two policies are studied in this project to determine which aspects of both policies will best protect surface water quality in an increasingly complex future.

The Surface Transportation Assistance Act of 1982: comparative economic effects on the trucking industry. Comptroller General's report to the Committee on Finance, United States Senate.

Mode of access: Internet.

Impacts of sediment and nutrients on biota in surface waters of the United States /

"Grant no. R804868020."

An investigation of truck size and weight limits - report of the Secretary of Transportation to the United States Congress pursuant to Section 161 of Public Law 95-599, the Surface Transportation Assistance Act of 1978. Final report.

Mode of access: Internet.

An investigation of truck size and weight limits - report of the Secretary of Transportation to the United States Congress pursuant to Section 161 of Public Law 95-599, the Surface Transportation Assistance Act of 1978. Appendices to the final report.

Mode of access: Internet.

Black shoes and blue water : surface warfare in the United States Navy, 1945-1975 /

Mode of access: Internet.

Surface transportation implications of NAFTA : hearing before the Committee on Commerce, Science, and Transportation, United States Senate, One Hundred Third Congress, first session, May 4, 1993.

Includes bibliographical references.

S. 839, the High-Speed Rail Development Act of 1993, and current initiatives in high-speed ground transportation : hearing before the Subcommittee on Surface Transportation of the Committee on Commerce, Science, and Transportation, United States Senate, One Hundred Third Congress, first session, May 20, 1993.

Shipping list no.: 93-0522-P.

Overweight vehicles: penalties and permits. An inventory of state practices for fiscal year 1992. Report to the United States Congress from the Secretary of Transportation pursuant to Section 123 of the Surface Transportation Assistance Act of 1978.

Mode of access: Internet.

Inventory of published and unpublished chemical analyses of surface waters in western United States, 1947-55 /

Mode of access: Internet.