Search results for "Ground State"
showing 10 items of 928 documents
Exploring the transport properties of equatorially low coordinated erbium single ion magnets
2019
Single-molecule spin transport represents the lower limit of miniaturization of spintronic devices. These experiments, although extremely challenging, are key to understand the magneto-electronic properties of a molecule in a junction. In this context, theoretical screening of new magnetic molecules provides invaluable knowledge before carrying out sophisticated experiments. Herein, we investigate the transport properties of three equatorially low-coordinated erbium single ion magnets with C3v symmetry: Er[N(SiMe3)2]3 (1), Er(btmsm)3 (2) and Er(dbpc)3 (3), where btmsm=bis(trimethylsilyl)methyl and dbpc=2,6-di-tert-butyl-p-cresolate. Our ligand field analysis, based on previous spectros…
Electronic structure and magnetic order in Cu Zn(1−)O: A study GGA and GGA + U
2019
Abstract Based on density functional theory within GGA formalism, first-principles calculations were performed in order to study the structural, electronic, and magnetic properties of Cu-doped ZnO compound with dopant concentrations x = 0.028, 0.042, 0.056, and 0.125. It was found that CuxZn(1−x)O is ferromagnetic for both the closest and farthest impurity distances, but it is more stable energetically for the closest one. For all concentrations we obtained nearly half − metallic behavior. The calculations show that two substitutional Cu atoms introduce a magnetic moment of about 2.0 μB for all dopant concentrations. The results indicate that the magnetic ground state originates from the st…
Atomic, electronic and magnetic structure of an oxygen interstitial in neutron-irradiated Al2O3 single crystals
2020
This work has been carried out within the framework of the EUROfusion Consortium and has received funding from the Euratom research and training programme 2014-2018 and 2019-2020 under Grant Agreement No. 633053 and Enabling Research project: ENR-MFE19.ISSP-UL-02 “Advanced experimental and theoretical analysis of defect evolution and structural disordering in optical and dielectric materials for fusion application”. The views and opinions expressed herein do not necessarily reflect those of the European Commission. In addition, the research leading to these results has received funding from the Estonian Research Council grant (PUT PRG619).
High-frequency EPR study on Cu4Cu- and Co4Co-metallacrown complexes
2019
Abstract High-frequency/high-field electron paramagnetic resonance studies on two homonuclear 12-MC-4 metallacrown complexes Cu4Cu and Co4Co are presented. For Cu4Cu, our data imply axial-type g-anisotropy with g x = 2.03 ± 0.01 , g y = 2.04 ± 0.01 , and g z = 2.23 ± 0.01 , yielding g = 2.10 ± 0.02 . No significant zero field splitting (ZFS) of the ground state mode is observed. In Co4Co, we find a m S = ± 3 / 2 ground state with g = 2.66 . The data suggest large anisotropy D of negative sign.
High efficiency resonance ionization of palladium with Ti:sapphire lasers
2016
This work presents the development and testing of highly efficient excitation schemes for resonance ionization of palladium. To achieve the highest ionization efficiencies, a high-power, high repetition rate Ti:sapphire laser system was used and 2-step, 3-step and 4-step schemes were investigated and compared. Starting from different excited steps, the frequencies of the final ionization steps were tuned across the full accessible spectral range of the laser system, revealing several autoionizing Rydberg series, which converge towards the energetically higher lying state of the Pd+ ion ground state configuration. Through proper choice of these excitation steps, we developed a highly efficie…
On the N1-H and N3-H Bond Dissociation in Uracil by Low Energy Electrons: A CASSCF/CASPT2 Study.
2015
The dissociative electron-attachment (DEA) phenomena at the N1-H and N3-H bonds observed experimentally at low energies (<3 eV) in uracil are studied with the CASSCF/CASPT2 methodology. Two valence-bound π(-) and two dissociative σ(-) states of the uracil anionic species, together with the ground state of the neutral molecule, are proven to contribute to the shapes appearing in the experimental DEA cross sections. Conical intersections (CI) between the π(-) and σ(-) are established as the structures which activate the DEA processes. The N1-H and N3-H DEA mechanisms in uracil are described, and experimental observations are interpreted on the basis of two factors: (1) the relative energy of …
A QM/MM Approach Using the AMOEBA Polarizable Embedding: From Ground State Energies to Electronic Excitations
2016
International audience; A fully polarizable implementation of the hybrid Quantum Mechanics/Molecular Mechanics approach is presented, where the classical environment is described through the AMOEBA polarizable force field. A variational formalism, offering a self-consistent 1 relaxation of both the MM induced dipoles and the QM electronic density is used for ground state energies and extended to electronic excitations in the framework of Time-Dependent Density Functional Theory combined with a state specific response of the classical part. An application to the calculation of the solvatochromism of the pyridinium N-phenolate betaine dye used to define the solvent ET30 scale is presented. Th…
A quantum dynamics study of the benzopyran ring opening guided by laser pulses
2014
Abstract The ring-opening photoisomerization of benzopyran, which occurs via a photochemical route involving a conical intersection, has been studied with quantum dynamics calculations using the multi-configuration time-dependent Hartree method (MCTDH). We introduce a mechanistic strategy to control the conversion of benzopyran to merocyanine with laser pulses. We use a six-dimensional model developed in a previous work for the potential energy surfaces (PES) based on an extension of the vibronic-coupling Hamiltonian model (diabatization method by ansatz), which depends on the most active degrees of freedom. The main objective of these quantum dynamics simulations is to provide a set of str…
Germanium Dicarbide: Evidence for a T-Shaped Ground State Structure
2017
The equilibrium structure of germanium dicarbide GeC2 has been an open question since the late 1950s. Although most high-level quantum calculations predict an L-shaped geometry, a T-shaped or even a linear geometry cannot be ruled out because of the very flat potential energy surface. By recording the rotational spectrum of this dicarbide using sensitive microwave and millimeter techniques, we unambiguously establish that GeC2 adopts a vibrationally averaged T-shaped structure in its ground state. From analysis of 14 isotopologues, a precise r0 structure has been derived, yielding a Ge–C bond length of 1.952(1) A and an apex angle of 38.7(2)°.
Dynamics of the excited-state hydrogen transfer in a (dG)·(dC) homopolymer: intrinsic photostability of DNA
2018
Multiscale molecular dynamics simulations reveal out-of-plane distortions that favour DNA photostability. A novel photostability mechanism involving four proton transfers and triggered by a nearby Na+ ion is also unveiled.