Ca impurity in small mixed H4e–H3e clusters

Guardiola, R.; Navarro, J.; Mateo, David; Barranco, M.

doi:10.1063/1.3258273

Cited by 12 publications

(17 citation statements)

References 44 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…However, because of the weakly attractive long range and strongly repulsive short range interaction of the He atoms, very large basis sets were required in order to get satisfactory results for larger systems. Finally we note that a diffusion Monte Carlo calculation, which has been employed in the past to study both pure and doped 3 He clusters, 43,44,54,55 can be used to study larger clusters up to several tens of atoms. Work along these lines is now in progress.…”

Section: Discussionmentioning

confidence: 99%

A density functional study of the structure of small OCS@3HeN clusters

Mateo

Pí

Navarro

et al. 2013

The Journal of Chemical Physics

View full text Add to dashboard Cite

Kohn-Sham density functional calculations are reported for the structures of clusters consisting of a carbonyl sulfide (OCS) molecule with N = 1, 8, 18, and 40 attached (3)He atoms. The N = 1 cluster ground state is highly localized at the molecular waist (donut ring position), but for higher levels of excitation becomes increasingly delocalized. The first magic cluster with 8 atoms has a significant density at both ends of the molecule in addition to the donut ring. With N = 18 (3)He atoms the molecule is enclosed by a magic number closed shell. Another magic stable structure consisting of two nearly isotropically spherical closed shells is found at N = 40. A comparison with calculations for the same sized (4)He clusters show some important similarities, e.g., pile up at the donut ring position but altogether a more diffuse, less anisotropic structure. These results are discussed in the light of the recently analyzed infrared spectra measured in large pure (3)He droplets (N ≈ 1.2 × 10(4)) [B. Sartakov, J. P. Toennies, and A. F. Vilesov, J. Chem. Phys. 136, 134316 (2012)]. The moments of inertia of the 11 atom spherical shell structure, which is consistent with the experimental spectrum, lies between the predicted moments of inertia for N = 8 and N = 18 clusters. Overall the calculations reveal that the structures and energies of small doped (3)He are only slightly more diffuse and less energetic than the same (4)He clusters.

show abstract

Section: Discussionmentioning

confidence: 99%

A density functional study of the structure of small OCS@3HeN clusters

Mateo

Pí

Navarro

et al. 2013

The Journal of Chemical Physics

View full text Add to dashboard Cite

show abstract

“…In particular, Monte Carlo (MC) calculations of 4 He droplets doped with the lighter Li, Na, and K alkali atoms are available and have been used to obtain their dipole absorption spectrum [13]. These MC studies are limited to a few hundred helium atomsin the case of 3 He droplets these studies are limited to a few 10ths at most [15,16]. So far, only density functional (DF) methods [17] have been able to describe large drops, made of several thousand atoms, as those addressed in the experiments.…”

mentioning

confidence: 99%

Li atoms attached to helium nanodroplets

Hernando

Mayol

Pí

et al. 2010

Int J of Quantum Chemistry

View full text Add to dashboard Cite

ABSTRACT:We have studied helium drops doped with Li atoms within finite-range density functional theory using Li-He pair potentials obtained by the multireference configuration interaction method combined with augmented core-valence correlation consistent basis sets of quintuple-zeta quality. The absorption spectrum of Li around the 2p ← 2s transition has been determined by a semiclassical approach, and by the Fourier analysis of the time-correlation function of the Li atom in the full three-dimensional 2 1/2 , 2 3/2 , and 2 1/2 potentials generated by its pairwise interaction with the helium droplet. We show that the bound-bound contribution to the absorption line is red-shifted and more pronounced in Li@ 4 He N than in Li@ 3 He N , for which it is blue-shifted instead, in accordance with experiments. This fact is related to the experimental appearance of a red-shifted shoulder in the absorption line of Li attached to 4 He drops that is absent when it is attached to 3 He drops.

show abstract

“…5, 7 We have calculated the dipole absorption spectrum of Mg as described in Ref. 12. The line shape of the electronic transition is determined as…”

Section: Methodsmentioning

confidence: 99%

“…We have used a rather simple form, containing the basic required properties, the same as employed in the past to describe a Ca impurity. 12 It is a generalization of the trial function adopted in previous studies on pristine mixed helium clusters, 25,26 and is written as a product of seven terms…”

Section: Methodsmentioning

confidence: 99%

See 1 more Smart Citation

Mg impurity in helium droplets

Navarro

Mateo

Barranco

et al. 2012

The Journal of Chemical Physics

Self Cite

View full text Add to dashboard Cite

Within the diffusion Monte Carlo approach, we have determined the structure of isotopically pure and mixed helium droplets doped with one magnesium atom. For pure 4 He clusters, our results confirm those of M. Mella et al. [J. Chem. Phys. 123, 054328 (2005)] that the impurity experiences a transition from a surface to a bulk location as the number of helium atoms in the droplet increases. Contrarily, for pure 3 He clusters Mg resides in the bulk of the droplet due to the smaller surface tension of this isotope. Results for mixed droplets are presented. We have also obtained the absorption spectrum of Mg around the 3s3p 1 P 1 ← 3s 2 1 S 0 transition.

show abstract

Ca impurity in small mixed H4e–H3e clusters

Cited by 12 publications

References 44 publications

A density functional study of the structure of small OCS@3HeN clusters

A density functional study of the structure of small OCS@3HeN clusters

Li atoms attached to helium nanodroplets

Mg impurity in helium droplets

Contact Info

Product

Resources

About