- School of Chemistry - Research Publications
School of Chemistry - Research Publications
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ItemRelativistic density functional theory using Gaussian basis setsQuiney, HM ; Belanzoni, P (AMER INST PHYSICS, 2002-09-22)A four-component formulation of relativistic density functional theory is presented together with the details of its implemention using a G-spinor basis set. The technical features of this approach are compared to those found in the nonrelativistic density functional theory of quantum chemistry which employ scalar basis sets of Gaussian-type functions. Numerical results of the G-spinor expansion method are presented for a sequence of closed-shell atoms, and for a selection of relativistic density functionals, and are compared with finite difference benchmarks.
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ItemRelativistic calculation of hyperfine and electron spin resonance parameters in diatomic moleculesQuiney, HM ; Belanzoni, P (ELSEVIER SCIENCE BV, 2002-02-19)
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ItemSynthesis, structural studies and photochemistry of cobalt(III) complexes of anthracenylcyclam macrocyclesFunston, AM ; Ghiggino, KP ; Grannas, MJ ; McFadyen, WD ; Tregloan, PA (ROYAL SOC CHEMISTRY, 2003)
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ItemRefractive-index profiling of optical fibers with axial symmetry by use of quantitative phase microscopyRoberts, A ; Ampem-Lassen, E ; Barty, A ; Nugent, KA ; Baxter, GW ; Dragomir, NM ; Huntington, ST (OPTICAL SOC AMER, 2002-12-01)The application of quantitative phase microscopy to refractive-index profiling of optical fibers is demonstrated. Phase images of axially symmetric optical fibers immersed in index-matching fluid are obtained, and the inverse Abel transform is used to obtain the radial refractive-index profile. This technique is straightforward, nondestructive, repeatable, and accurate. Excellent agreement, to within approximately 0.0005, between this method and the index profile obtained with a commercial profiler is obtained.
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ItemRetaining and characterising nano-structure within tapered air-silica structured optical fibersHuntington, ST ; Katsifolis, J ; Gibson, BC ; Canning, J ; Lyytikainen, K ; Zagari, J ; Cahill, LW ; Love, JD (OPTICAL SOC AMER, 2003-01-27)Air-silica fiber 125m in diameter has been tapered down to ~15m. At this diameter, it is commonly assumed that the nanostructured fiber holes have collapsed. Using an Atomic Force Microscope, we show this assumption to be in error, and demonstrate for the first time that structures several hundred nanometers in diameter are present, and that hole array structures are maintained. The use of Atomic Force Microscopy is shown to be an efficient way of characterising these structures.