Search results for " clusters"

Identification of autoionizing states of atomic chromium for resonance photo-ionization at the ISOLDE-RILIS

2015

The resonance ionization laser ion source (RILIS) is the principal ion source of the ISOLDE radioactive beam facility based at CERN. Using the method of in-source resonance ionization spectroscopy, an optimal three-step, three-resonance photo-ionization scheme has been developed for chromium. The scheme uses an ionizing transition to one of the 14 newly observed autoionizing states. This work increases the range of ISOLDE-RILIS ionized beams to 32 chemical elements. Details of the spectroscopic studies are described and the new ionization scheme is summarized. A link to the complete version of this document will be added here following publication:

Anisotropic light-shift and magic-polarization of the intercombination line of Dysprosium atoms in a far-detuned dipole trap

2018

We characterize the anisotropic differential ac-Stark shift for the Dy $626$ nm intercombination transition, induced in a far-detuned $1070$ nm optical dipole trap, and observe the existence of a "magic polarization" for which the polarizabilities of the ground and excited states are equal. From our measurements we extract both the scalar and tensorial components of the dynamic dipole polarizability for the excited state, $\alpha_E^\text{s} = 188 (12)\,\alpha_\text{0}$ and $\alpha_E^\text{t} = 34 (12)\,\alpha_\text{0}$, respectively, where $\alpha_\text{0}$ is the atomic unit for the electric polarizability. We also provide a theoretical model allowing us to predict the excited state polari…

Instability of cuboctahedral copper clusters.

1992

Equilibrium structures of copper clusters up to 10 000 atoms are studied using molecular-dynamics and effective-medium theory. Icosahedral closed-shell clusters are most stable up to \ensuremath{\sim}2500 atoms and the Wulff polyhedra are favored for larger clusters. Cuboctahedral closed-shell clusters up to \ensuremath{\sim}2000 atoms are unstable. They undergo a nondiffusive transition to an icosahedral structure at low temperatures and melt directly above the fcc-cluster-melting temperature. The melting temperature decreases with decreasing cluster size but not as deeply as has been reported for pure metals.

Full configuration interaction calculation of singlet excited states of Be3

2004

The full configuration interaction (FCI) study of the singlets vertical spectrum of the neutral beryllium trimer has been performed using atomic natural orbitals [3s2p1d] basis set. The FCI triangular equilibrium structure of the ground state has been used to calculate the FCI vertical excitation energies up to 4.8 eV. The FCI vertical ionization potential for the same geometry and basis set amounts to 7.6292 eV. The FCI dipole and quadrupole transition moments from the ground state are reported as well. The FCI electric quadrupole moment of the X (3)A(1) (') ground state has been also calculated with the same basis set (Theta(zz)=-2.6461 a.u., Theta(xx)=Theta(yy)=-1/2Theta(zz)). Twelve of …

Ca impurity in small mixed He-4-He-3 clusters

2009

The structure of small mixed helium clusters doped with one calcium atom has been determined within the diffusion Monte Carlo framework. The results show that the calcium atom sits at the He-4-He-3 interface. This is in agreement with previous studies, both experimental and theoretical, performed for large clusters. A comparison between the results obtained for the largest cluster we have considered for each isotope shows a clear tendency of the Ca atom to reside in a deep dimple at the surface of the cluster for He-4 clusters, and to become fully solvated for He-3 clusters. We have calculated the absorption spectrum of Ca around the 4s4p <- 4s(2) transition and have found that it is bluesh…

MULTI-OBJECTIVE OPTIMISATION OF BUILDINGS AND BUILDING CLUSTERS PERFORMANCE: A LIFE CYCLE THINKING APPROACH

2021

The accuracy of molecular dipole moments in standard electronic structure calculations

2000

Abstract A systematic investigation has been carried out of the accuracy of calculated molecular equilibrium dipole moments of 11 polar closed-shell molecules, using the HF, MP2, CCSD and CCSD(T) models and correlation-consistent basis sets. Augmented basis sets are important for improving the basis-set convergence, but the quality of the results depends more on the correlation treatment than on the cardinal number of the basis set. Augmented triple-zeta basis sets are sufficient for most calculations. The mean absolute error of the HF calculations is 0.16 D, which is reduced at the MP2 and CCSD levels to 0.048 and 0.025 D, respectively. The CCSD(T) errors are small – typically

An ab initio potential energy surface for the C2H2-N2 system

2012

International audience; An ab initio potential energy surface determined at the CCSD(T) level of theory is presented for the van der Waals complex C2H2-N2. Additional calculations performed with the HF- and DFT-SAPT methods compare well with the CCSD(T) results and allow a better understanding of the main features of this interaction potential surface. An expansion of this surface over spherical harmonics has also been performed. The global energy minimum of the complex is obtained for the linear conformation. The T conformations are the least attractive. Such characteristics mainly arise because of the variation, in sign and in absolute value of the electrostatic energy between all these c…

Biosynthesis of heterocycles: From isolation to gene cluster

2015

This book describes biosynthetic methods to synthesize heterocyclic compounds, offering a guide for the development of new drugs based on natural products. The authors explain the role of natural products in chemistry and their formation along with important analytical methods and techniques for working with heterocycles. Covers methods and techniques: isotopic labelling, enzymes and mutants, and pathway identification. Provides a thorough resource of information specifically on heterocyclic natural products and their practical biosynthetic relevance. Explains the role of natural products in chemistry and their formation. Discusses gene cluster identification and the use of biogenetic engin…

Dipole Moments and the Direction of the Transition Dipole Moment of Some Intramolecular Exciplexes

1988

The dipole moments of some intramolecular exciplex systems have been determined from the effect of an electric field on their fluorescence and are compared to those estimated from solvent shift measurements. The charge transfer between the donor and acceptor subunits is between 0.6 and 0.9 of a full charge transfer. The face-to-face type exciplexes show considerable deviations from the general behaviour what might be due to some admixture of locally excited configurations to the exciplex wave function, in this way reducing the dipole moment values and changing the direction of the transition dipole moment.