134 research outputs found
Bidimensional spectroelectrochemistry: application of a new device in the study of a o-vanillin-copper(II) complex
A new bidimensional spectroelectrochemistry setup for UV-Vis absorption measurements has been developed. The new device has been used to follow electrochemical reactions using two different arrangements: 1) a near-normal configuration that supplies information about the processes taking place both on the electrode surface and in the solution adjacent to it, and 2) a long-optical-pathway configuration based on a mobile slit that controls the position of a light beam passing parallel and adjacent to the electrode surface providing information only about the processes taking place in solution during the electrochemical reaction. The new setup has been validated using o-tolidine, a typical reference system for spectroelectrochemistry. The electrochemical mechanism of oxidation/reduction of Cu(o-Va)2(H2O)2 complex (o-Va = o-Vanillin = 2-hydroxy-3-methoxybenzaldehyde) has been studied using bidimensional UV-Vis absorption spectroelectrochemistry. This Cu(II) complex exhibits antimutagenic, anticarcinogenic and superoxide dismutase mimic properties.Junta de Castilla y León (BU033U16), and Ministerio de Economía y Competitividad (CTQ2014-55583-R, CTQ2014-61914-EXP, CTQ2015-71955-REDT)CONICET, UNLP, Junta de Castilla y León (BU033U16), and Ministerio de Economía y Competitividad (CTQ2014-55583-R, CTQ2014-61914-EXP, CTQ2015-71955-REDT
A systematic ab initio study of the equilibrium geometry and vibrational wave numbers of bismuthine
Ab initio study of the spin-orbit coupling between the A and b3Πu electronic states of Na2
Accurate ab initio representations of the ground X and the excited A and b3u electronic states of Na2 are computed along with the transition dipole moment between X and A and the spin-orbit coupling term between A and b3u. These data are used to simulate an experiment involving these three states to investigate the effect of spin-orbit coupling on the dynamics of a wave packet oscillating on the A stat
Filling the Gap between Pseudopotential and All-Electron Schemes: Frozen-Core Calculations with Efficient Use of Density-Fitting
Photodetachment velocity map imaging of the 1A′←2A′ transition in the AuOH anion
Abstract not availableBradley R. Visser, Matthew A. Addicoat, Jason R. Gascooke, Xinxing Zhang, Kit Bowen, Warren D. Lawrance, Gregory F. Meth
Multiconfiguration Dirac−Hartree−Fock Adjusted Energy-Consistent Pseudopotential for Uranium: Spin−Orbit Configuration Interaction and Fock-Space Coupled-Cluster Study of U 4+
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