Search results for "Quantum"
showing 10 items of 9714 documents
Electric field control of the optical properties in magnetic mixed-valence molecules
2014
We propose the use of an electric field stimulus to strongly affect the optical properties of ferromagnetic mixed-valence (MV) dimers. This proposal is based on the prediction of an anomalous Stark effect in the intervalence absorption bands of these multi-electron MV systems. As distinguished from the conventional Stark effect observed in one-electron dimers, a strong change of the intervalence bands accompanies the crossing of the different spin levels caused by the application of an electric field. This new effect can be referred to as giant spin-dependent Stark effect. In spintronics this opens up the possibility for optical detection of the spin state in these magnetic molecules.
Theoretical study of the electronic spectra ofcis-1,3,5-hexatriene andcis-1,3-butadiene
1994
The electronic spectra forcis-1,3-butadiene andcis-1,3,5-hexatriene have been studied using multiconfiguration second-order perturbation theory (CASPT2) and extended ANO basis sets. The calculations comprise all singlet valence excited states below 8.0 eV, the first 3s, 3p, 3d Rydberg states, and the second 3s state. The four lowest triplet states were also studied. The resulting excitation energies forcis-hexatriene have been used in an assignment of the experimental spectrum, leading to a maximum deviation of 0.13 eV for the vertical transition energies. The calculations place the 11 B 2 state 0.04 eV below the 21 A 1 state. 16 excited states were studied incis-butadiene, using a CASPT2 o…
Electronic properties of poly(pyrrylene vinylenes): a theoretical approach
1993
Abstract We present a theoretical investigation of the electronic properties of poly(pyrrylene vinylene) and its methyl and methoxy derivatives by using the valence effective Hamiltonian (VEH) method. Theoretical calculations predict that the electronic properties of poly(pyrrylene vinylene) remain almost unaffected upon methyl substitution, while a noticeable lowering of ∼0.4 eV is obtained for the ionization potential and energy gap upon methoxy substitution. The VEH trends are in quantitative agreement with experimental data reported for poly(thienylene vinylene) derivatives.
Understanding the trend in the Curie temperatures ofCo2-based Heusler compounds:Ab initiocalculations
2007
The Curie temperatures for the Heusler compounds Co{sub 2}TiAl, Co{sub 2}VGa, Co{sub 2}VSn, Co{sub 2}CrGa, Co{sub 2}CrAl, Co{sub 2}MnAl, Co{sub 2}MnSn, Co{sub 2}MnSi, and Co{sub 2}FeSi are determined ab initio from the electronic structure obtained with the local-density functional approximation and/or the generalized gradient approximation. Frozen spin spirals are used to model the excited states needed to evaluate the spherical approximation for the Curie temperature. The spherical approximation is found to describe the experimental Curie temperatures very well which, for the compounds selected, extend over the range from 95 to 1100 K; as a function of the valence electron count, they sho…
Electronic structure of metal‐free phthalocyanine : A valence effective Hamiltonian theoretical study
1988
We present a valence effective Hamiltonian (VEH) nonempirical investigation of the electronic properties of metal‐free phthalocyanine. The valence one‐electron energy levels are related to those of the phthalocyanine components: benzene, pyrrole, and isoindole. From the electronic structure standpoint, phthalocyanine has to be viewed as formed by joining four benzene moieties to the central carbon–nitrogen ring rather than by combining four isoindole units through nitrogen bridges. Comparison of the VEH density‐of‐valence‐states curves with the experimental ultraviolet photoelectron spectroscopy (UPS) data is quantitatively excellent and allows for a complete interpretation of the experimen…
Theoretical characterization of the electronic properties of unsymmetrical phthalocyanine analogues
1993
Abstract The electronic structure of unsymmetrical phthalocyanine-based compounds is investigated using the nonempirical valence effective Hamiltonian (VEH) method. The VEH results predict a slight but continuous destabilization of the HOMO level and a monotonous narrowing of the HOMO-LUMO energy gap as the size of the system increases. The theoretical trends are found to agree with optical absorption experimental data and show that the optical properties of phthalocyanine can be monitored by adjusting the size of the π-conjugated macrocycle.
Octupolar excitation of ion motion in a Penning trap: A theoretical study
2014
Abstract High-precision Penning-trap mass spectrometry uses the resonant conversion of the magnetron motional mode into the cyclotron motional mode to determine the cyclotron frequency of the ions under investigation. Usually the conversion process is performed by interaction of the ions with external quadrupolar rf-fields. Recently it was found that conversion by means of octupolar rf-fields entails a tremendous increase in mass resolution and is thus of great interest. However, the conversion results depend in an intricate way on the amplitudes and phases of the octupolar rf-field and of the motional modes of the ions. Experimental progress was hampered by the lack of an underlying theory…
Systematic classification of two-loop realizations of the Weinberg operator
2015
We systematically analyze the $d=5$ Weinberg operator at 2-loop order. Using a diagrammatic approach, we identify two different interesting categories of neutrino mass models: (i) Genuine 2-loop models for which both, tree-level and 1-loop contributions, are guaranteed to be absent. And (ii) finite 2-loop diagrams, which correspond to the 1-loop generation of some particular vertex appearing in a given 1-loop neutrino mass model, thus being effectively 2-loop. From the large list of all possible 2-loop diagrams, the vast majority are infinite corrections to lower order neutrino mass models and only a moderately small number of diagrams fall into these two interesting classes. Moreover, all …
Non-Abelian Ball-Chiu vertex for arbitrary Euclidean momenta
2017
We determine the non-Abelian version of the four longitudinal form factors of the quark-gluon vertex, using exact expressions derived from the Slavnov-Taylor identity that this vertex satisfies. In addition to the quark and ghost propagators, a key ingredient of the present approach is the quark-ghost scattering kernel, which is computed within the one-loop dressed approximation. The vertex form factors obtained from this procedure are evaluated for arbitrary Euclidean momenta, and display features not captured by the well-known Ball-Chiu vertex, deduced from the Abelian (ghost-free) Ward identity. The potential phenomenological impact of these results is evaluated through the study of spec…
Evaluation of the flavor-changing vertexb→s+Husing the Breitenlohner-Maison-'t Hooft-Veltmanγ5scheme
1990
We reevaluate the one-loop-induced flavor-changing vertex {ital b}(bottom){r arrow}{ital s}(strange)+{ital H}(Higgs boson) using the Breitenlohner--Maison--'t Hooft--Veltman {gamma}{sub 5} scheme. Our result agrees with the result of previous calculations that employed a naive anticommuting {gamma}{sub 5} if one consistently employs left-chiral fermion fields in the perturbation expansion.