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High-spin structure of 37Cl, intruder excitations, and the sd-fp shell gap
(American Physical Society - APSCollege Park, 2009-07)
The structure of the N=20 nucleus Cl37 has been investigated in the Mg24(O16,3p) reaction with a 70 MeV O16 beam. A complex level scheme extended up to an excitation energy of 17 MeV and spins (29/2+) and (27/2−) on positive ...
Structure-toxicity relationships for aliphatic compounds based on Correlation Weighting of Local Graph Invariants
(MDPI (Multidisciplinary Digital Publishing Institute), 2003)
Electronic structure of first and second row atoms under harmonic confinement
(Wiley, 2020)
Atoms under pressure undergo a number of modifications of their electronic structure. Good examples are the spontaneous ionization, stabilization of excited-state configurations, and contraction of atomic-shells. In this ...
Excitaciones electrónicas en LiH por dispersión inelástica de rayos X
(2018-03-28)
En este trabajo se presenta un estudio experimental de las excitaciones electrónicas en hidruro de litio por medio de dispersión inelástica de rayos X para diferentes valores de momento transferido. Los experimentos fueron ...
Experimental Compton profiles of Be, Al and Ti and comparisons to generalized gradient approximation calculations
(Elsevier, 2013-07)
Experimental analysis of isotropic Compton profiles for beryllium, aluminum and titanium was performed to assess the radial core wavefunctions and pseudo-orbitals for valence electrons generated using a generalized gradient ...
A quantum-mechanical investigation of oxygen vacancies and copper doping in the orthorhombic CaSnO3 perovskite
(2018-01-01)
In this study we explore the implications of oxygen vacancy formation and of copper doping in the orthorhombic CaSnO3 perovskite, by means of density functional theory, focusing on energetic and electronic properties. In ...
Photoelectron Spectroscopy and Ionic Fragmentation of OSeCl2 and Its Analogue OSCl2 under VUV Irradiation
(American Chemical Society, 2015-07)
The electronic structure and the dissociative ionization of selenium oxychloride, OSeCl2, have been investigated in the valence region by using results from both photoelectron spectroscopy (PES) and synchrotron-based ...
Considering a mixed atomic basis set composed of only 1s STO and 1s GTO in molecular calculations
(Leon Publications, 2019-03)
An atomic basis set composed of only 1s orbitals is introduced, for molecular calculations in the HartreeFock-LCAO approximation. The 1s Slater Type Orbitals are located at the nuclei and the 1s Gaussian Type Orbitals can ...