Search results for "molecular clusters"
showing 10 items of 868 documents
Theoretical study of the molecular structure and the stability of neutral and reduced tetracyanoethylene
2003
Abstract The molecular structure and the stability of neutral, anionic, and dianionic tetracyanoethylene (TCNE) have been studied with MP2, coupled-cluster (CC), and density functional theory (DFT) procedures. The optimized geometries are in agreement with the available experimental data, although significant deviations for the CN bond distance have been obtained at the MP2 level. The adiabatic electron affinity of TCNE calculated with the B3LYP method is overestimated by 0.32 eV. In the light of the CC results, the source of such an overestimation is suggested to lie on the theoretical approach, rather than on a too low experimental value.
Certain doping concentrations caused half-metallic graphene
2017
This work is supported by National Natural Science Foundation of China (Grant No. 21173096).
Three beta-decaying states in 128In and 130In resolved for the first time using Penning-trap techniques
2020
Isomeric states in 128In and 130In have been studied with the JYFLTRAP Penning trap at the IGISOL facility. By employing state-of-the-art ion manipulation techniques, three different beta-decaying states in 128In and 130In have been separated and their masses measured. JYFLTRAP was also used to select the ions of interest for identification at a post-trap decay spectroscopy station. A new beta-decaying high-spin isomer feeding the isomer in 128Sn has been discovered in 128In at 1797.6(20) keV. Shell-model calculations employing a CD-Bonn potential re-normalized with the perturbative G-matrix approach suggest this new isomer to be a 16⁺ spin-trap isomer. In 130In, the lowest-lying (10⁻) isom…
Atomic and electronic structure of the corundum (0001) surface: comparison with surface spectroscopies
1997
Abstract The electronic structure and geometry of the Al-terminated corundum (0001) surface were studied using a slab model within the ab-initio Hartree-Fock technique. The distance between the top Al plane and the next O basal plane is found to be considerably reduced on relaxation (by 0.57 A, i.e. by 68% of the corresponding interlayer distance in the bulk). An interpretation of experimental photoelectron spectra (UPS He I) and metastable impact electron spectra (MIES) is given using the calculated total density of states of the slab and the projections to the atoms, atomic orbitals, and He 1s floating atomic orbital at different positions above the surface. Calculated projected densities…
Theoretical prediction of nuclear magnetic shieldings and indirect spin-spin coupling constants in 1,1-, cis-, and trans-1,2-difluoroethylenes.
2014
A theoretical prediction of nuclear magnetic shieldings and indirect spin-spin coupling constants in 1,1-, cis- and trans-1,2-difluoroethylenes is reported. The results obtained using density functional theory (DFT) combined with large basis sets and gauge-independent atomic orbital calculations were critically compared with experiment and conventional, higher level correlated electronic structure methods. Accurate structural, vibrational, and NMR parameters of difluoroethylenes were obtained using several density functionals combined with dedicated basis sets. B3LYP/6-311++G(3df,2pd) optimized structures of difluoroethylenes closely reproduced experimental geometries and earlier reported b…
Coupled-Cluster study of ‘no-pair’ bonding in the tetrahedral Cu4 cluster
2011
Abstract Ab initio Coupled-Cluster calculations with single and double excitations and perturbative correction to the triple, CCSD(T), have been carried out for the high-spin electronic state, ( 5 A 2 ) , of the copper cluster Cu 4 in its tetrahedral arrangement. Like alkali metals clusters, tetrahedral Cu 4 presents a bound quintet state, i.e., a situation where all the valence electrons are unpaired. This rather exotic wavefunction, also known as no-pair bonding state, is examined in detail. The influence of the basis set is also analyzed, as well as the importance of the core correlation and the effect of the basis-set superposition errors.
Nonlocal field correlations and dynamical Casimir-Polder forces between one excited- and two ground-state atoms
2006
The problem of nonlocality in the dynamical three-body Casimir-Polder interaction between an initially excited and two ground-state atoms is considered. It is shown that the nonlocal spatial correlations of the field emitted by the excited atom during the initial part of its spontaneous decay may become manifest in the three-body interaction. The observability of this new phenomenon is discussed.
Investigation of corrosion defects in titanium by positron annihilation
2015
Abstract The positron annihilation method was used to study the formation of defects in titanium samples during their corrosion in the vapor of a 3% HCl solution. In particular, the distribution of defects depending on the distance from the corroding surface and the impact of an external magnetic field on the concentration of vacancies forming during the corrosion of titanium layers close to the surface were determined.
Positivity bound on the imaginary part of the right-chiral tensor coupling $g_R$ in polarized top quark decay
2017
We derive a positivity bound on the right-chiral tensor coupling Im $g_R$ in polarized top quark decay by analyzing the angular decay distribution of the three-body polarized top quark decay $t(\uparrow)\to b+\ell^+ +\nu_\ell$ in NLO QCD. We obtain the bound $-0.0420 \le$ Im $g_R \le 0.0420$.
Evidence for a spin-aligned neutron-proton paired phase from the level structure of (92)Pd
2011
4 páginas, 4 figuras.-- El Pdf es la versión pre-print.-- et al.