Search results for "clusters"
showing 10 items of 1274 documents
Polarizabilities of small annulenes from Cholesky CC2 linear response theory
2004
Using recently developed algorithms based on Cholesky decomposition of two-electron integrals to compute response properties at the correlated level, the static and dynamic (at 589 nm) polarizabilities of [4n + 2]-annulenes (n = 1, 2, 3, 4) have been calculated. The results show that the perpendicular component increases along the series linearly with the number of double bonds. The in-plane static polarizability is also increasing linearly with the area of the aromatic ring in the case of the delocalized species. However, linearity is lost for the localized conformations and for the dynamic polarizability. (C) 2004 Elsevier B.V. All rights reserved.
Rotational States of the Helium Trimer in the Symmetry-Adapted Hyperradial-Adiabatic Approach
2003
We have searched for bound rotationally excited states of the helium trimer using the symmetry-adapted hyperradial adiabatic approach. Since the calculated J p = 2+ and J p = 1− potential curves are both completely repulsive, we infer that there are no bound rotational states of 4He3. A recent adiabatic calculation [1] based on the direct solution of the Coriolis-coupled Schrodinger equation agrees with this conclusion.
The virial theorem and the dark matter problem in hybrid metric-Palatini gravity
2012
Hybrid metric-Palatini gravity is a recently proposed theory, consisting of the superposition of the metric Einstein-Hilbert Lagrangian with an f(R) term constructed a la Palatini. The theory predicts the existence of a long-range scalar field, which passes the Solar System observational constraints, even if the scalar field is very light, and modifies the cosmological and galactic dynamics. Thus, the theory opens new possibilities to approach, in the same theoretical framework, the problems of both dark energy and dark matter. In this work, we consider the generalized virial theorem in the scalar-tensor representation of the hybrid metric-Palatini gravity. More specifically, taking into ac…
Ionization of Rydberg atoms by blackbody radiation
2008
We have studied an ionization of alkali-metal Rydberg atoms by blackbody radiation (BBR). The results of the theoretical calculations of ionization rates of Li, Na, K, Rb and Cs Rydberg atoms are presented. Calculations have been performed for nS, nP and nD states which are commonly used in a variety of experiments, at principal quantum numbers n=8-65 and at the three ambient temperatures of 77, 300 and 600 K. A peculiarity of our calculations is that we take into account the contributions of BBR-induced redistribution of population between Rydberg states prior to photoionization and field ionization by extraction electric field pulses. The obtained results show that these phenomena affect …
Topology of adiabatic passage
2002
We examine the topology of eigenenergy surfaces characterizing the population transfer processes based on adiabatic passage. We show that this topology is the essential feature for the analysis of the population transfers and the prediction of its final result. We reinterpret diverse known processes, such as stimulated Raman adiabatic passage (STIRAP), frequency-chirped adiabatic passage and Stark-chirped rapid adiabatic passage. Moreover, using this picture, we display new related possibilities of transfer. In particular, we show that we can selectively control the level that will be populated in STIRAP process in $\ensuremath{\Lambda}$ or V systems by the choice of the peak amplitudes or …
Development of High Resolution Resonance Ionization Mass Spectrometry for Neutron Dosimetry Technique with93Nb(n,n')93mNb Reaction
2016
We have proposed an advanced technique to measure the 93mNb yield precisely by Resonance Ionization Mass Spectrometry, instead of conventional characteristic X-ray spectroscopy. 93mNb-selective resonance ionization is achievable by distinguishing the hyperfine splitting of the atomic energy levels between 93Nb and 93mNb at high resolution. In advance of 93mNb detection, we could successfully demonstrate high resolution resonant ionization spectroscopy of stable 93Nb using an all solid-state, narrowband and tunable Ti:Sapphire laser system operated at 1 kHz repetition rate. peerReviewed
X-ray spectral and timing characteristics of the stars in the young open cluster IC 2391
2005
We present X-ray spectral and timing analysis of members of the young open cluster IC 2391 observed with the XMM-Newton observatory. We detected 99 X-ray sources by analysing the summed data obtained from MOS1, MOS2 and pn detectors of the EPIC camera; 24 of them are members, or probable members, of the cluster. Stars of all spectral types have been detected, from the early-types to the late-M dwarfs. Despite the capability of the instrument to recognize up to 3 thermal components, the X-ray spectra of the G, K and M members of the cluster are well described with two thermal components (at kT$_1 \sim$ 0.3-0.5 keV and kT$_2 \sim$ 1.0-1.2 keV respectively) while the X-ray spectra of F members…
Density-functional based tight-binding study of small gold clusters
2006
In this paper, we report the ability of self-consistent-charge density-functional based tight-binding method to describe small gold clusters. We concentrate our investigations mainly on anions, and find that the method describes their geometric and electronic structures fairly well, in comparison with density-functional calculations. In particular, the method correctly reproduces the planarity of ground-state structures up to cluster sizes in agreement with experiment and density-functional theory.
Effects of the Surface and Finite Temperature on the Electronic Structure of Metal Clusters
1996
The most fascinating feature of simple metal clusters is the existence of the electronic shell structure. This was observed first in alkali[1] and noble metals[2] and later also in some other nontransition metals[3,4,5]. The shell structure is a consequence of nearly free valence electrons confined to a finite volume. A spherical potential will always lead to a shell structure, the origin of which is the orbital angular momentum l and the large degeneracy (2l+1) associated with it. However, this primitive shell structure is strengthened by ’accidental’ degeneracies between states having different principal quantum numbers. Thus the shell structure of a hydrogen atom is different from that o…
Ligand Ratio Plays a Critical Role in the Design of Optimal Multifunctional Gold Nanoclusters for Targeted Gastric Cancer Therapy
2021
Nanodrug delivery systems (NDDSs) based on water-soluble and atomically precise gold nanoclusters (AuNCs) are under the spotlight due to their great potential in cancer theranostics. Gastric cancer (GC) is one of the most aggressive cancers with a low early diagnosis rate, with drug therapy being the primary means to overcome its increasing incidence. In this work, we designed and characterized a set of 28 targeted nanosystems based on Au144(p-MBA)60 (p-MBA = para-mercaptobenzoic acid) nanocluster to be potentially employed as combination therapy in GC treatment. The proposed multifunctional AuNCs are functionalized with cytotoxic drugs (5-fluorouracil and epirubicin) or inhibitors of diffe…