- School of Chemistry - Research Publications
School of Chemistry - Research Publications
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ItemTwo-electron relativistic corrections to the potential energy surface and vibration-rotation levels of waterQuiney, HM ; Barletta, P ; Tarczay, G ; Császár, AG ; Polyansky, OL ; Tennyson, J (ELSEVIER, 2001-08-24)
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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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ItemAnatomy of relativistic energy corrections in light molecular systemsTarczay, G ; Császár, AG ; Klopper, W ; Quiney, HM (TAYLOR & FRANCIS LTD, 2001-11)
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ItemGas-phase and condensed-phase studies on the reactivity of the azido(2,2':6',2"-terpyridine)platinum(II) cationWEE, S ; GRANNAS, MJ ; MCFADYEN, WD ; O'HAIR, RAJ ( 2001)
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ItemCobalt(III) complexes of monobenzyl-cyclam macrocycle derivativesGhiggino, KP ; Grannas, MJ ; Koay, MS ; Mariotti, AWA ; McFadyen, WD ; Tregloan, PA (C S I R O PUBLISHING, 2001)
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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.