- 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 ; Csaszar, 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)