Search results for "QUANTUM MECHANICS"
showing 10 items of 2468 documents
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.
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.
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…
Chiral symmetry andπ-πscattering in the covariant spectator theory
2014
The π-π scattering amplitude calculated with a model for the quark-antiquark interaction in the framework of the Covariant Spectator Theory (CST) is shown to satisfy the Adler zero constraint imposed by chiral symmetry. The CST formalism is established in Minkowski space and our calculations are performed in momentum space. We prove that the axial-vector Ward-Takahashi identity is satisfied by our model. Then we show that, similarly to what happens within the Bethe-Salpeter formalism, application of the axial-vector Ward Takahashi identity to the CST π-π scattering amplitude allows us to sum the intermediate quark-quark interactions to all orders. Thus, the Adler self-consistency zero for π…
Analysis of non-uniform torsion in curved incrementally launched bridges
2014
Abstract Incremental launching is a common and convenient methodology to build continuous girder bridges on several piers. Although it has mainly been applied to straight bridges with box sections, today it is also used for construction of horizontally curved bridges with concrete and composite steel–concrete closed or open sections like I-girders. In these cases the contribution of torsion to the stress state becomes of primary importance when the construction stages of these bridges are analysed. Moreover, the presence of thin-walled cross-sections, makes the analysis of non-uniform torsion fundamental when the angle of twist per unit length is not constant or warping is prevented in thos…
Correction: “On-the-fly” coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer
2015
We present an accelerated ab initio path-integral molecular dynamics technique, where the interatomic forces are calculated “on-the-fly” by accurate coupled cluster electronic structure calculations. In this way not only dynamic electron correlation, but also the harmonic and anharmonic zero-point energy, as well as tunneling effects are explicitly taken into account. This method thus allows for very precise finite temperature quantum molecular dynamics simulations. The predictive power of this novel approach is illustrated on the example of the protonated water dimer, where the impact of nuclear quantum effects on its structure and the 1H magnetic shielding tensor are discussed in detail.