Search results for "Ground state"
showing 10 items of 928 documents
Structural, magnetic and electronic characterization of an isostructural series of dinuclear complexes of 3d metal ions bridged by tpbd
2013
Abstract Dinuclear complexes of the type [{M(H2O)(phen)}2(μ-tpbd)](ClO4)4 with N,N,N′,N′-Tetrakis-(2-pyridylmethyl)-benzene-1,4-diamine (tpbd) as bridging ligand and M = Mn(II) (1), Fe(II) (2), Co(II) (3), Ni(II) (4), Cu(II) (5), Zn(II) (6) were synthesized, structurally analyzed and their magnetic as well as their electrochemical properties are determined. A ligand-centered one-electron oxidation leads to radical complexes for which the lifetimes are strongly dependent on the coordinated metal ion as followed from time-resolved UV–Vis absorption spectroscopy. In addition to the six homometallic dinuclear complexes, one analog heterometallic Mn(II)/Ni(II) compound (7) of the same constituti…
Reply to comment on “A MRCI PS and CASSCF study of the ground state MgO dissociation energy”
1993
To compute the dissociation energy of MgO, the relationship among the size of the active space in CASSCF wavefunctions, the computed De and the continuity of ∂E/∂r is studied. Basis set influence is also considered. Finally, it is concluded that the dissociation energy of MgO referred to ground state atoms is 2.32±0.1 eV.
Optical measurements of ground-state properties of short-lived nuclei in resonance cells
1985
Hyperfine structure and isotope shift of radioactive Hg, Au and Cd isotopes have been determined by optical spectroscopy. In all cases the atoms were confined in a resonance cell. The various variants of the cell technique and alternative methods as the resonance ionization spectroscopy related to the investigation of short-lived nuclei are described, and some results are discussed.
The Electronic Structure of Hexagonal BaCoO3
1999
Abstract TB–LMTO–ASA band structure calculations within the local spin density approximation have been performed to explain the magnetic and transport properties of BaCoO3. The calculations predict a magnetic and metallic ground state as energetically favored. BaCoO3 shows no long-range magnetic ordering, however, and only poor conductivity. The magnetic energy is low and the compound shows glassy susceptibility behavior at low temperatures. From the band structure we find Mott–Hubbard localization to be unlikely, and instead propose Anderson localization as a possible origin of the observed behavior. Calculations on slightly distorted structures exclude the possibility of a Peierls distort…
The Stern-Gerlach experiment revisited
2016
The Stern-Gerlach-Experiment (SGE) of 1922 is a seminal benchmark experiment of quantum physics providing evidence for several fundamental properties of quantum systems. Based on today's knowledge we illustrate the different benchmark results of the SGE for the development of modern quantum physics and chemistry. The SGE provided the first direct experimental evidence for angular momentum quantization in the quantum world and thus also for the existence of directional quantization of all angular momenta in the process of measurement. It measured for the first time a ground state property of an atom, it produced for the first time a `spin-polarized' atomic beam, it almost revealed the electr…
Local Berry curvature signatures in dichroic angle-resolved photoelectron spectroscopy from two-dimensional materials
2020
Orbital polarization and Berry curvature signatures are mapped out by circular dichroism in angle-resolved photoemission.
Photophysics and photostability of adenine in aqueous solution: A theoretical study
2010
Abstract The sequential Monte Carlo/CASPT2 approach was employed to investigate deactivation and emission processes from the lowest-lying ππ∗ and n π∗ excited states of 9H-adenine in aqueous solution. It is found that conical intersections connecting the ππ∗ and n π∗ states with the ground state are also present in solution, whereas the barriers for the deactivation paths are significantly smaller on solvated conditions. The large destabilization of the n π∗ state found in solution possibly prevents its involvement in the deactivation photophysics and explains the change from a bi- to a mono-exponential decay for the molecule in the gas phase and solution, respectively.
Polyamine Linear Chains Bearing Two Identical Terminal Aromatic Units. Evidence for a Photo Induced Bending Movement
2001
Abstract Several chemosensors bearing a fluorescent unit at both ends of a linear polyamine chain were synthesised. The protonation as well as the association constants with Cu2+ and Zn2+ were determined by potentiometry in 0.15 mol dm−3 NaCl at 298.1 K. In the case of 1,16-bis(1-naphthylmethyl)-1,4,7,10,13,16-hexaazadecane hexahydrochloride (L1), formation of an excimer emission in aqueous acidic solutions was observed. The system was characterized by steady state fluorescence emission and by time resolved fluorescence. In the ground state the molecule is expected to adopt a more or less linear conformation, while in the excited state a bending movement of the chain must occur in order to …
Crystalline multilayers of charged colloids in soft confinement: experiment versus theory.
2012
We combine real-space experiments and lattice sum calculations to investigate the phase diagram of charged colloidal particles under soft confinement. In the experiments we explore the equilibrium phase diagram of charged colloidal spheres in aqueous suspensions confined between two parallel charged walls at low background salt concentrations. Motivated by the experiments, we perform lattice sum minimizations to predict the crystalline ground state of point-like Yukawa particles which are exposed to a soft confining wall potential. In the multilayered crystalline regime, we obtain good agreement between the experimental and numerical findings: upon increasing the density we recover the sequ…
ChemInform Abstract: Synthesis and Magnetic Properties of Bis(μ-hydroxo)bis((2,2′-bipyridyl)copper(II)) Squarate. Crystal Structure of Bis(μ-hydroxo)…
1990
Abstract The compound [Cu2(bipy)2(OH)2](C4O4)·5.5H2O, where bipy and C4O42− correspond to 2,2′-bipyridyl and squarate (dianion of 3,4-dihydroxy-3-cyclo- butene-1,3-dione) respectively, has been synthesized. Its magnetic properties have been investigated in the 2–300 K temperature range. The ground state is a spin-triplet state, with a singlet-triplet separation of 145 cm−1. The EPR powder spectrum confirms the nature of the ground state. Well-formed single crystals of the tetrahydrate, [Cu2(bipy)2(OH)2](C4O4)·4H2O, were grown from aqueous solutions and characterized by X-ray diffraction. The system is triclinic, space group P 1 , with a = 9.022(2), b = 9.040(2), c = 8.409(2) A, α = 103.51(2…