Search results for "Electronic states"
showing 10 items of 24 documents
Carbon Nanodots: A Review—From the Current Understanding of the Fundamental Photophysics to the Full Control of the Optical Response
2018
Carbon dots (CDs) are an emerging family of nanosystems displaying a range of fascinating properties. Broadly speaking, they can be described as small, surface-functionalized carbonaceous nanoparticles characterized by an intense and tunable fluorescence, a marked sensitivity to the environment and a range of interesting photochemical properties. CDs are currently the subject of very intense research, motivated by their possible applications in many fields, including bioimaging, solar energy harvesting, nanosensing, light-emitting devices and photocatalyis. This review covers the latest advancements in the field of CDs, with a focus on the fundamental understanding of their key photophysica…
Anomalous Hall Effect
2018
The anomalous Hall effect (AHE) is one of the most fundamental, practically important and for a long time most enigmatic phenomena exhibited by magnetic materials. Here, we briefly outline the relation of the anomalous Hall effect to the geometric properties of the electronic states as given by the Berry phase. The Berry phase origins of the AHE lead to its topological manifestations in insulators, which we review in detail based on key examples. In addition to the intrinsic AHE and its anisotropy in solids, we draw a deep correlation of this effect with orbital magnetism and magnetoelectric response, and discuss its emergence in non-collinear magnets.
Band Tails in a Disordered System
1993
In crystalline solids electronic excitations have a band structure. Energy intervals, in which excitations occur, are separated by band gaps, where the density of electronic states vanishes. At the band edge the density-of-states (DOS) has power law singularities, so-called van Hove singularities.
The algebra eigenstates method for some systems with spin-like interactions
2006
International audience; An extension of the algebra eigenstates formalism is proposed to solve the eigenvalue equation for a class of problems involving "spin interactions". The method is detailed for the harmonic oscillator, su(2) and su(1, 1) algebras. Special emphasis is given to the resolution of problems in vibronic spectroscopy involving doubly degenerate electronic states.
Internal conversion from excited electronic states of 229Th ions
2017
The process of internal conversion from excited electronic states is investigated theoretically for the case of the vacuum-ultraviolet nuclear transition of 229Th. Due to the very low transition energy, the 229Th nucleus offers the unique possibility to open the otherwise forbidden internal conversion nuclear decay channel for thorium ions via optical laser excitation of the electronic shell. We show that this feature can be exploited to investigate the isomeric state properties via observation of internal conversion from excited electronic configurations of Th+ and Th2+ ions. A possible experimental realization of the proposed scenario at the nuclear laser spectroscopy facility IGISOL in J…
Reduced scaling in electronic structure calculations using Cholesky decompositions
2003
The small numerical rank of the two-electron integral matrix for large molecular systems and large basis sets was demonstrated. Though, the current implementation still requires some improvements on the calculations done in the inner most loop of the decomposition do not exploit the parsity in the Cholesky vectors. With respect to the practical applicability of the presented method an efficient approach to geometrical derivatives was imperative. Such an approach was obtained including certain derivative product functions and decomposing an expanded integral matrix.
Su(4) approach to fourfold degenerate electronic states of some hexafluoride molecules
2003
Abstract We show that two appropriate realizations of the su (4) algebra allow the construction of all electronic operators needed for the study of vibronic and rovibronic interactions in a G ′ electronic state. In each case a full bosonic realization is made and all matrix elements are calculated. Illustrations of our formalism and comparisons with previous approaches are made in the case of ν 5 ( F 2 g ) and ν 3 ( F 1 u ) modes.
Magnetic Exchange between Orbitally Degenerate Ions: A New Development for the Effective Hamiltonian
1998
A new approach to the problem of the kinetic exchange for orbitally degenerate ions is developed. The constituent multielectron metal ions are assumed to be octahedrally coordinated, and strong crystal field scheme is employed, making it possible to take full advantage from the symmetry properties of the fermionic operators and collective electronic states. In the framework of the microscopic approach, the highly anisotropic effective Hamiltonian of the kinetic exchange is constructed in terms of spin operators and standard orbital operators (matrices of the unit cubic irreducible tensors). As distinguished from previous considerations, the effective Hamiltonian is derived for a most genera…
Computation of conical intersections by using perturbation techniques
2005
Multiconfigurational second-order perturbation theory, both in its single-state multiconfigurational second-order perturbation theory (CASPT2) and multistate (MS-CASPT2) formulations, is used to search for minima on the crossing seams between different potential energy hypersurfaces of electronic states in several molecular systems. The performance of the procedures is tested and discussed, focusing on the problem of the nonorthogonality of the single-state perturbative solutions. In different cases the obtained structures and energy differences are compared with available complete active space self-consistent field and multireference configuration interaction solutions. Calculations on dif…
A theoretical study of the gas-phase chemi-ionization reaction between uranium and oxygen atoms
2005
The U+O chemi-ionization reaction has been investigated by quantum chemical methods. Potential-energy curves have been calculated for several electronic states of UO and UO+. Comparison with the available spectroscopic and thermodynamic values for these species is reported and a mechanism for the chemi-ionization reaction U+O -> UO++e(-) is proposed. The U+O and Sm+O chemi-ionization reactions are the first two metal-plus-oxidant chemi-ionization reactions to be studied theoretically in this way.