Search results for "Atomic clusters"
showing 4 items of 4 documents
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…
Magic numbers, excitation levels, and other properties of small neutral math clusters (N < 50)
2006
The ground-state energies and the radial and pair distribution functions of neutral math clusters are systematically calculated by the diffusion Monte Carlo method in steps of one math atom from 3 to 50 atoms. In addition the chemical potential and the low-lying excitation levels of each cluster are determined with high precision. These calculations reveal that the “magic numbers” observed in experimental math cluster size distributions, measured for free jet gas expansions by nondestructive matter-wave diffraction, are not caused by enhanced stabilities. Instead they are explained in terms of an enhanced growth due to sharp peaks in the equilibrium concentrations in the early part of the e…
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 …
Mixed‐valence trinuclear manganese clusters : Influence of the electronic transfer on the magnetic properties
1990
The magnetic behavior of mixed‐valence trinuclear clusters d4‐d4‐d5 is discussed on the basis of a model which takes into account valence delocalization and Heisenberg exchange. This model considers the competing effect between the electronic transfer and the localization of the extra electron due to an asymmetry of the triangular entity. The magnetic properties of the mixed‐valence oxo‐centered Mn(II)‐Mn(III)‐Mn(III) complexes formulated as Mn3O(O2CR)6L3 (R=Me, L=pyridine) are discussed on the basis of the developed model, supporting a significant intramolecular electron transfer. A comparison of these results to those previously reported by assuming a valence‐trapped model is given. Carlo…