Search results for "Ham"
showing 10 items of 2612 documents
Résistance du vulpin aux herbicides. Son importance et sa répartition en Côte d'Or
2006
BlACKGRASS lN WHEAT: A MAP OF HERBICIDE RESISTANCE Since the years 1990, the spread of herbicide resistance in wheatis more and more important within weed species as blackgrass (Alopecurus myosuroidesHuds,). Resistanceto the fenoxaprop-P-ethyl within blackgrass population wasfirst was detected in the Côte d'Or departement. ln this context, a map of the herbicide resistance of blackgrass was undertaken at the scale of this departement. 149 fields were used for this study with for each an agronomic investigation and harvests of blackgrass seeds. Almost the whole of the populations of blackgrass tested present at least 50% of plants resistant to fenoxaprop-P-ethyl, and 53% and 9% of these popu…
Spatial correlations of vacuum fluctuations and the Casimir-Polder potential
2003
We calculate the Casimir-Polder intermolecular potential using an effective Hamiltonian recently introduced. We show that the potential can be expressed in terms of the dynamical polarizabilities of the two atoms and the equal-time spatial correlation of the electric field in the vacuum state. This gives support to an interesting physical model recently proposed in the literature, where the potential is obtained from the classical interaction between the instantaneous atomic dipoles induced and correlated by the vacuum fluctuations. Also, the results obtained suggest a more general validity of this intuitive model, for example when external boundaries or thermal fields are present.
Ab initio calculations of the transfer parameters and coulombic repulsion and estimation of their effects on the electron delocalization and magnetic…
2003
International audience; In this work, we present ab initio calculations on embedded fragments that permit to extract the value of the effective electron transfer integral and coulombic repulsion between W nearest neighbour atoms in a mixed-valence αPW12O40 Keggin polyoxoanion. This allows us to perform a quantitative study of the influence of these two parameters on the magnetic properties of Keggin polyoxoanions reduced by two electrons. We surprisingly find that the electron transfer between edge-sharing and corner-sharing WO6 octahedra have very close values, and show that the punctual charges estimation of coulombic repulsion may not be accurate enough to study the electronic distributi…
Role of the electron transfer and magnetic exchange interactions in the magnetic properties of mixed-valence polyoxovanadate complexes.
2008
International audience; Modeling the properties of high-nuclearity, high-electron-population, mixed-valence (MV) magnetic systems remains one of the open challenges in molecular magnetism. In this work, we analyze the magnetic properties of a series of polyoxovananadate clusters of formula [V 18O 42] (12-) and [V 18O 42] (4-). The first compound is a fully localized spin cluster that contains 18 unpaired electrons located at the metal sites, while the second one is a MV cluster with 10 unpaired electrons largely delocalized over the 18 metal sites. A theoretical model that takes into account the interplay between electron transfer and magnetic exchange interactions is developed to explain t…
VEH electronic structure of Si60
1993
Abstract We present a valence effective Hamiltonian (VEH) theoretical investigation on the electronic structure of Si60. The VEH one-electron energy level distribution calculated for Si60 is used to predict the ionization potential (7.86 eV), electron affinity (6.62 eV) and HOMO-LUMO energy gap (1.24 eV) of Si60. We also report the first allowed electronic transitions of Si60. The results are compared with other theoretical levels and with those calculated for C60.
A symmetry adapted approach to the dynamic Jahn-Teller problem: Application to mixed-valence polyoxometalate clusters with keggin structure
2012
In this article, we present a symmetry-adapted approach aimed to the accurate solution of the dynamic vibronic problem in large scale Jahn-Teller (JT) systems. The algorithm for the solution of the eigen-problem takes full advantage of the point symmetry arguments. The system under consideration is supposed to consist of a set of electronic levels mixed by the active JT and pseudo JT vibrational modes. Applying the successive coupling of the bosonic creation operators, we introduce the irreducible tensors that are called multivibronic operators. Action of the irreducible multivibronic operators on the vacuum state creates the vibrational symmetry adapted basis that is subjected to the Gram-…
Valence electronic structure of C60: Theoretical analysis of photoemission data
1993
Abstract We present a theoretical investigation of the valence band photoemission spectra of C 60 using the nonempirical valence effective Hamiltonian (VEH) method. The VEH-DOVS curves calculated for the C 60 molecule are found to be in excellent agreement with synchrotron-radiation photoemission spectra reported for C 60 films. A detailed interpretation of all the photoemission bands is performed in the light of the VEH results.
Theoretical study on the effect of backbone conformation on the electronic structure of poly(di-n-butylsilane)
1993
Abstract We present the results of valence effective Hamiltonian (VEH) calculations on the electronic structure of poly(di-n-butylsilane) in its all-trans and 7/3 conformations. The band structure of all-trans conformation is analyzed in detail and the effects of the backbone conformation on the electronic and optical properties are studied. The VEH results for the 2/1 and 7/3 conformations are in excellent quantitative agreement with photoemission and UV-absorption data and show the reliability of the VEH method to deal with organopolysilanes.
Problem of the magnetic anisotropy in orbitally degenerate exchange and mixed-valence clusters
2003
Abstract This contribution summarizes the results obtained in the problem of orbital degeneracy of the metal ions in exchange coupled and mixed-valence (MV) clusters. The theory of the double exchange is generalized and the orbitally degenerate systems are considered. The orbitally dependent double exchange parameter is deduced for the singlet–triplet and triplet–triplet transition metal pairs in three high-symmetric topologies. A new effective Hamiltonian of the magnetic exchange between the ions with unquenched orbital angular momenta is discussed. The technique of the irreducible tensor operators is applied to the problem of the kinetic exchange in these kind of metal clusters. Strong ma…
Theoretical calculations on the valence electronic structure of naphthalocyanine: comparison with experimental photoemission data
1993
Abstract We present a theoretical investigation of the electronic structure of metal-free 2,3-naphthalocyanine (2,3-H2Nc) using the valence effective Hamiltonian (VEH) technique. The VEH-DOVS curves obtained for 2,3-H2Nc are correlated with those calculated for naphthalene molecule and a one-to-one correspondence is found. From the electronic structure standpoint, naphthalocyanine has to be viewed as formed by joining four naphthalene moieties to the central carbon-nitrogen ring. An excellent quantitative agreement is found between VEH-DOVS curves and experimental photoemission data.