Search results for "Orbit"
showing 10 items of 1104 documents
Electronic Excitation in a Saturated Chain: An MS-CASPT2 Treatment of the Anti Conformer of n-Tetrasilane
2000
The singlet−singlet electronic spectrum of the anti conformer of n-tetrasilane has been studied using multiconfigurational wave functions (CASSCF), second-order perturbation theory (CASPT2), and its multi-state extension (MS-CASPT2), in conjunction with large ANO-type basis sets including Rydberg functions. The calculations include the 4s, 4p, and 3d members of the Rydberg series converging on the first ionization. Mixing of valence and Rydberg states observed in the CASSCF wave functions is not fully rectified by single-reference CASPT2 theory, whereas the MS-CASPT2 method separates the valence and Rydberg states effectively. At the MS-CASPT2 level, six valence excited states have been fou…
Theoretical characterization of the lowest-energy absorption band of pyrrole
2002
The lowest-energy band of the electronic spectrum of pyrrole has been studied with vibrational resolution by using multiconfigurational second-order perturbation theory (CASPT2) and its multistate extension (MS–CASPT2) in conjunction with large atomic natural orbital-type basis sets including Rydberg functions. The obtained results provide a consistent picture of the recorded spectrum in the energy region 5.5–6.5 eV and confirm that the bulk of the intensity of the band arises from a ππ∗ intravalence transition, in contradiction to recent theoretical claims. Computed band origins for the 3s,3p Rydberg electronic transitions are in agreement with the available experimental data, although new…
Adénocarcinome de la glande lacrymale dans un rétinoblastome bilatéral traité avec radiothérapie externe : à propos d’un cas
2011
This clinical case report describes the clinical findings and diagnosis of lacrimal gland adenocarcinoma that developed 20 years after external beam radiotherapy in the treatment of bilateral retinoblastoma. Visual acuity, slit lamp biomicroscopy, fundus color photography, nuclear magnetic resonance, lateral orbitotomy and histological analysis are described.
New insights in chemical reactivity from quantum chemical topology.
2021
International audience; Based on the quantum chemical topology of the modified electron localization function ELFx, an efficient and robust mechanistic methodology designed to identify the favorable reaction pathway between two reactants is proposed. We first recall and reshape how the supermolecular interaction energy can be evaluated from only three distinct terms, namely the intermolecular coulomb energy, the intermolecular exchange‐correlation energy and the intramolecular energies of reactants. Thereafter, we show that the reactivity between the reactants is driven by the first‐order variation in the coulomb intermolecular energy defined in terms of the response to changes in the numbe…
Bandgap lowering in mixed alloys of Cs2Ag(SbxBi1−x)Br6 double perovskite thin films
2020
Halide double perovskites have gained significant attention, owing to their composition of low-toxicity elements, stability in air and long charge-carrier lifetimes. However, most double perovskites, including Cs2AgBiBr6, have wide bandgaps, which limit photo conversion efficiencies. The bandgap can be reduced through hallowing with Sb3+, but Sb-rich alloys are difficult to synthesise due to the high formation energy of Cs2AgSbBr6, which itself has a wide bandgap. We develop a solution-based route to synthesis phase-pure Cs2Ag(SbxBi1-x)Br6 thin films, with the mixing parameter x continuous varying over the entire composition range. We reveal that the mixed alloys (x between 0.5 and 0.9) dem…
Ferromagnetic kinetic exchange interaction in magnetic insulators
2020
The superexchange theory predicts dominant antiferromagnetic kinetic interaction when the orbitals accommodating magnetic electrons are covalently bonded through diamagnetic bridging atoms/groups. Here we show that explicit consideration of magnetic and (leading) bridging orbitals, together with the electron transfer between the former, reveals a strong ferromagnetic kinetic exchange contribution. First principle calculations show that it is comparable in strength with antiferromagnetic superexchange in a number of magnetic materials with diamagnetic metal bridges. In particular, it is responsible for a very large ferromagnetic coupling ($-10$ meV) between the iron ions in a Fe$^{3+}$-Co$^{…
Circular dichroism in X-ray photoemission from Pd(111) and CO/Pd(111)
1995
It is shown experimentally that in the soft X-ray region a large circular dichroism in the photoelectron angular distribution (CDAD) exists for both valence orbitals and core levels of CO molecules adsorbed on Pd(111). From theoretical consideration it follows that in the case of a spherically symmetric ground state wave function, like the 1σ and 2σ orbitals of CO, CDAD appears due to the lack of spherical symmetry in the final state. For carbonK-shell experimental results are compared to model calculations. Investigations at the Pd core levels proved that CDAD does also arise in X-ray photo-emission from non-magnetic crystals.
Discovery of a new accreting millisecond X-ray pulsar in the globular cluster NGC 2808
2016
We report on the discovery of coherent pulsations at a period of 2.9 ms from the X-ray transient MAXI J0911-655 in the globular cluster NGC 2808. We observed X-ray pulsations at a frequency of $\sim339.97$ Hz in three different observations of the source performed with XMM-Newton and NuSTAR during the source outburst. This newly discovered accreting millisecond pulsar is part of an ultra-compact binary system characterised by an orbital period of $44.3$ minutes and a projected semi-major axis of $\sim17.6$ lt-ms. Based on the mass function we estimate a minimum companion mass of 0.024 M$_{\odot}$, which assumes a neutron star mass of 1.4 M$_{\odot}$ and a maximum inclination angle of $75^{\…
Experimental and Theoretical Investigations on the Synthesis, Structure, Reactivity, and Bonding of the Stannylene-Iron Complex Bis{{bis(2-tert-butyl…
2000
The pi-(arene)bis(stannylene) complex bis(bis(2-tert-butyl-4,5,6-trimethylphenyl)SnFe(eta6-toluene) (Sn-Fe-Sn, 15) is accessible in high yields by a metal-atom-mediated synthesis between iron atoms, toluene, and the stannylene [bis(2-tert-butyl-4,5,6-trimethylphenyl)Sn](3). Complex 15 has a half-sandwich structure with short Fe -Sn bonds (2.432(1) A) and a trigonal-planar coordination at both the Fe and Sn atoms. The distance between the two Sn centers is 3.56 A. Complex 15 is stable under ambient conditions and displays a pi-arene lability, so far rarely observed for (arene)iron complexes; this leads to an irreversible substitution of the arene and formation of fivefold-coordinated zeroval…
Zvaigžņotā Debess: 2007, Rudens
2007
Latvijas Zinātnes padome, Latvijas Universitāte