Search results for "Energy level"
showing 10 items of 260 documents
Magnetic exchange between metal ions with unquenched orbital angular momenta: basic concepts and relevance to molecular magnetism
2010
This review article is a first attempt to give a systematic and comprehensive description (in the framework of the unified theoretical approach) of the exchange interactions in polynuclear systems based on orbitally degenerate metal ions in the context of their relevance to the modern molecular magnetism. Interest in these systems is related to the fundamental problems of magnetism and at the same time steered by a number of impressive potential applications of molecular magnets, like high-density memory storage units, nanoscale qubits, spintronics and photoswitchable devices. In the presence of orbital degeneracy, the conventional spin Hamiltonian (Heisenberg–Dirac–van Vleck model) becomes…
Communication: spin-orbit splittings in degenerate open-shell states via Mukherjee's multireference coupled-cluster theory: a measure for the couplin…
2012
We propose a generally applicable scheme for the computation of spin-orbit (SO) splittings in degenerate open-shell systems using multireference coupled-cluster (MRCC) theory. As a specific method, Mukherjee's version of MRCC (Mk-MRCC) in conjunction with an effective mean-field SO operator is adapted for this purpose. An expression for the SO splittings is derived and implemented using Mk-MRCC analytic derivative techniques. The computed SO splittings are found to be in satisfactory agreement with experimental data. Due to the symmetry properties of the SO operator, SO splittings can be considered a quality measure for the coupling between reference determinants in Jeziorski-Monkhorst base…
Fluorinated Heterocyclic Compounds− The First Example of an Irreversible Ring-Degenerate Rearrangement on Five-Membered Heterocycles by Attack of an …
2004
The reactions of 5-perfluoroalkyl-1,2,4-oxadiazoles 3 with hydroxylamine in DMF give the regioisomeric 3-perfluoroalkyl-1,2,4-oxadiazoles 4 in excellent yields. This process is the first example of ring-degenerate rearrangement (RDR) occurring on five-membered heterocycles by attack of an external bidentate nucleophile, which replaces two heteroatoms of the ring. We suggest that an ANRORC-like mechanism occurs in which the addition of the nucleophilic nitrogen atom (NH2OH) on the C(5) atom of 3 is followed by ring opening and irreversible ring-degenerate closure by attack of the nucleophilic oxygen atom (=NOH) on the C(3) atom of the original ring, realizing an elegant and efficient synthes…
On the Sets of Regularity of Solutions for a Class of Degenerate Nonlinear Elliptic Fourth-Order Equations with L1 Data
2007
We establish Holder continuity of generalized solutions of the Dirichlet problem, associated to a degenerate nonlinear fourth-order equation in an open bounded set , with data, on the subsets of where the behavior of weights and of the data is regular enough.
An exact, complete and efficient implementation for computing planar maps of quadric intersection curves
2005
We present the first exact, complete and efficient implementation that computes for a given set P=p1,...,pn of quadric surfaces the planar map induced by all intersection curves p1∩ pi, 2 ≤ i ≤ n, running on the surface of p1. The vertices in this graph are the singular and x-extreme points of the curves as well as all intersection points of pairs of curves. Two vertices are connected by an edge if the underlying points are connected by a branch of one of the curves. Our work is based on and extends ideas developed in [20] and [9].Our implementation is complete in the sense that it can handle all kind of inputs including all degenerate ones where intersection curves have singularities or pa…
Complete, Exact and Efficient Implementation for Computing the Adjacency Graph of an Arrangement of Quadrics
2007
The original publication is available at www.springerlink.com ; ISBN 978-3-540-75519-7 ; ISSN 0302-9743 (Print) 1611-3349 (Online); International audience; We present a complete, exact and efficient implementation to compute the adjacency graph of an arrangement of quadrics, \ie surfaces of algebraic degree~2. This is a major step towards the computation of the full 3D arrangement. We enhanced an implementation for an exact parameterization of the intersection curves of two quadrics, such that we can compute the exact parameter value for intersection points and from that the adjacency graph of the arrangement. Our implementation is {\em complete} in the sense that it can handle all kinds of…
A weak comparison principle for solutions of very degenerate elliptic equations
2012
We prove a comparison principle for weak solutions of elliptic quasilinear equations in divergence form whose ellipticity constants degenerate at every point where \(\nabla u\in K\), where \(K\subset \mathbb{R }^N\) is a Borel set containing the origin.
Maximal regularity for Kolmogorov operators in L2 spaces with respect to invariant measures
2006
Abstract We prove an optimal embedding result for the domains of Kolmogorov (or degenerate hypoelliptic Ornstein–Uhlenbeck) operators in L 2 spaces with respect to invariant measures. We use an interpolation method together with optimal L 2 estimates for the space derivatives of T ( t ) f near t = 0 , where T ( t ) is the Ornstein–Uhlenbeck semigroup and f is any function in L 2 .
MAPPINGS OF FINITE DISTORTION: $L^n \log^{\alpha} L$ -INTEGRABILITY
2003
Recently, systematic studies of mappings of finite distortion have emerged as a key area in geometric function theory. The connection with deformations of elastic bodies and regularity of energy minimizers in the theory of nonlinear elasticity is perhaps a primary motivation for such studies, but there are many other applications as well, particularly in holomorphic dynamics and also in the study of first order degenerate elliptic systems, for instance the Beltrami systems we consider here.
Analytical wave function of an atom in the presence of a laser pulse
2005
We study a simple model atom that has two bound states and a continuum of free states, interacting with a strong electromagnetic field. In our analysis we assume that only the continuum-continuum transitions occur- ring between degenerate free states are important for the dynamics of the atomic system; adopting this sim- plifying hypothesis, we show that it is possible to describe the time evolution of the atom by means of an infinite but discrete set of first-order differential equations describing a formal model atom that has two bound states and a degenerate quasicontinuum of states. Moreover, these equations depend on a small number of parameters of the bare atom and of the external las…