Search results for "Clusters"
showing 10 items of 1274 documents
Phototransition of Na(3p3/2) into high Rydberg states and the ionization continuum
2005
A model potential method is used to investigate photoabsorption from the Na(3p3/2) state. Absorption cross sections into higher Rydberg states and photoionization cross sections are presented as an analytical function of photo electron energy. Einstein coefficients for spontaneous emissions 3p3/2 ← ns1/2, nd5/2, nd3/2 are tabulated for n up to 50. The Einstein coefficients and low-energy ionization cross sections are believed to be accurate to better than 2–3%, above 1 eV the error may increase to 4–6%.
Perturbative treatment of the electron-correlation contribution to the diagonal Born-Oppenheimer correction.
2007
A perturbative scheme for the treatment of electron-correlation effects on the diagonal Born-Oppenheimer correction (DBOC) is suggested. Utilizing the usual Moller-Plesset partitioning of the Hamiltonian formulas for first and second orders (termed as MP1 and MP2) are obtained by expanding the wave function in the corresponding coupled-cluster expressions for the DBOC[J. Gauss et al., J. Chem. Phys. 125, 144111 (2006)]. The obtained expressions are recast in terms of one- and two-particle density matrices in order to take advantage of existing analytic second-derivative implementations for many-body methods. Test calculations show that both MP1 and MP2 recover large fractions (on average 90…
Casimir-Polder interaction between an accelerated two-level system and an infinite plate
2007
We investigate the Casimir-Polder interaction energy between a uniformly accelerated two-level system and an infinite plate with Dirichlet boundary conditions. Our model is a two-level atom interacting with a massless scalar field, with a uniform acceleration in a direction parallel to the plate. We consider the contributions of vacuum fluctuations and of the radiation reaction field to the atom-wall Casimir-Polder interaction, and we discuss their dependence on the acceleration of the atom. We show that, as a consequence of the noninertial motion of the two-level atom, a thermal term is present in the vacuum fluctuation contribution to the Casimir-Polder interaction. Finally we discuss the…
Configuration-interaction calculations of jellium clusters by the nuclear shell model
1994
Configuration-interaction (CI) calculations are performed on Na clusters of up to 20 atoms within the spherical jellium model, with particular attention paid to the magic clusters with N=2, 8, and 20. The interacting valence electrons are assumed to move in the Coulomb field of the jellium core. The numerical work is carried out by the nuclear-structure code oxbash modified to handle LS coupling. The many-particle bases are constructed of harmonic-oscillator single-particle states extending over 11 major shells and, alternatively, of single-particle states generated by the local-spin-density approximation (LSDA). The calculated quantities include ground- and excited state energies, ionizati…
Second generation Car-Parrinello molecular dynamics
2014
Computer simulation methods, such as Monte Carlo or molecular dynamics, are very powerful theoretical techniques to provide detailed and essentially exact informations on rather complex classical many-body problems. With the advent of ab initio molecular dynamics (AIMD), where finite-temperature dynamical trajectories are generated using interatomic forces which are calculated on the fly using accurate electronic structure calculations, the scope of computational research has been greatly extended. This review is intended to outline the basic principles as well as being a survey of the field. Beginning with the derivation of Born–Oppenheimer molecular dynamics, the Car–Parrinello method and…
Imaging Surface Plasmons
2012
Controlling surface plasmons is at the heart of plasmonics. Advances in this field are to a large extent triggered by our ability to visualize surface plasmons in their different forms. In this chapter, we provide a review of the different techniques capable of imaging and visualizing surface plasmons. We have divided these techniques in three distinct families: proximal probe techniques, far-field microscopies, and electron imaging. We review here their principal characteristics, advantages, and limitations and illustrate the discussion with images taken from the literature.
Core Polarizabilities in Metals
1982
Linear response formalism within the density-functional scheme is applied in a calculation of core polarizabilities in simple metals. While the core polarizability changes relatively little (around 10%) from its free-ion value in the alkalis, Mg and Al, large increases are found for metals like Ga, Cd, In, and Sn with full d-shells. Low-frequency values for the dynamic polarizability are also obtained.
Nonstatistical fragmentation of large molecules
2014
International audience; We present experimental evidence for the dominance of prompt single-atom knockout in fragmenting collisions between large polycyclic aromatic hydrocarbon cations and He atoms at center-of-mass energies close to 100 eV. Such nonstatistical processes are shown to give highly reactive fragments. We argue that nonstatistical fragmentation is dominant for any sufficiently large molecular system under similar conditions.
Model-free determination of dissociation energies of polyatomic systems.
2001
We describe and apply a new procedure that allows a direct determination of dissociation energies of polyatomic systems (clusters, fullerenes, polymers, and other molecules) without any modeling of the systems under investigation. As an example, we have determined the dissociation energies of a series of gold clusters Au(+)n. A comparison with values obtained from statistical models of unimolecular dissociation shows that these models significantly fail to describe the data. In contrast, the new method yields values which are an order of magnitude more accurate, thus allowing one to experimentally set benchmarks for any theory which attempts to describe activated processes.
GW quasiparticle energies of atoms in strong magnetic fields
2019
Quasiparticle energies of the atoms H–Ne have been computed in the GW approximation in the presence of strong magnetic fields with field strengths varying from 0 to 0.25 atomic units (0.25 B 0 =0.25 ℏe −1 a −2 0 ≈58 763 0.25 B0=0.25 ℏe−1a0−2≈58 763 T). The GW quasiparticle energies are compared with equation-of-motion ionization-potential (EOM-IP) coupled-cluster singles-and-doubles (CCSD) calculations of the first ionization energies. The best results are obtained with the evGW@PBE0 method, which agrees with the EOM-IP-CCSD model to within about 0.20 eV. Ionization potentials have been calculated for all atoms in the series, representing the first systematic study of ionization potentials …