BackBrowsing Artículos by Author "Ugalde Uribe-Etxebarria, Jesús"
Now showing items 1-5 of 5
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Aufbau principle and singlet-triplet gap in spherical Hooke atoms
(Wiley, 2023-02)Singlet and triplet spin state energies for three-dimensional Hooke atoms, that is, electrons in a quadratic confinement, with even number of electrons (2, 4, 6, 8, 10) is discussed using Full-CI and CASSCF type wavefunctions ... -
Experiment and Theory Clarify: Sc+ Receives One Oxygen Atom from SO2 to Form ScO+, which Proves to be a Catalyst for the Hidden Oxygen-Exchange with SO2
Mercero Larraza, José María
; ; Ugalde Uribe-Etxebarria, Jesús; Weiske, Thomas; Li, Jilai (Wiley, 2022-03-04)
[EN] Using Fourier-transform ion cyclotron resonance mass spectrometry, it was experimentally determined that Sc+ in the highly diluted gas phase reacts with SO2 to form ScO+ and SO. By O-18 labeling, ScO+ was shown to ... -
Few electron systems confined in Gaussian potential wells and connection to Hooke atoms
; Mercero Larraza, José María; ; ; Matxain Beraza, Jon Mattin (Wiley, 2023-03)
In this work, we have computed and implemented one-body integrals concerning Gaussian confinement potentials over Gaussian basis functions. Then, we have set an equivalence between Gaussian and Hooke atoms and we have ... -
Influence of Tartrate Ligand Coordination over Luminescence Properties of Chiral Lanthanide-Based Metal–Organic Frameworks
; ; ; ; ; ; ; ; San Sebastián Larzabal, Eider; Cepeda Ruiz, Javier (MDPI, 2022-11-13)
The present work reports on a detailed discussion about the synthesis, characterization, and luminescence properties of three pairs of enantiopure 3D metal–organic frameworks (MOFs) with general formula {[Ln2(L/D-tart)3( ... -
Second-Row Transition-Metal Doping of (ZniSi), i = 12, 16 Nanoclusters: Structural and Magnetic Properties
; Matxain Beraza, Jon Mattin; Piris Silvera, Mario ; (MDPI, 2013-11-14)
TM@ZniSi nanoclusters have been characterized by means of the Density Functional Theory, in which Transition Metal (TM) stands from Y to Cd, and i = 12 and 16. These two nanoclusters have been chosen owing to their highly ...