English
 
User Manual Privacy Policy Disclaimer Contact us
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
  A Density Functional Study of the Structure of Small OCS at He-3(N) Clusters

Toennies, J. P., Navarro, J., Mateo, D., & Pi, M. (2013). A Density Functional Study of the Structure of Small OCS at He-3(N) Clusters. JOURNAL OF CHEMICAL PHYSICS, 138(4): 044321. Retrieved from http://dx.doi.org/10.1063/1.4788828.

Item is

Basic

show hide
Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0029-102F-5 Version Permalink: http://hdl.handle.net/11858/00-001M-0000-0029-1030-0
Genre: Journal Article

Files

show Files

Locators

show

Creators

show
hide
 Creators:
Toennies, Jan Peter1, Author              
Navarro, Jesus, Author
Mateo, David, Author
Pi, Marti, Author
Affiliations:
1Emeritus Group Molecular Interactions, Max Planck Institute for Dynamics and Self-Organization, Max Planck Society, ou_2063297              

Content

show
hide
Free keywords: density functional theory, excited states, ground states, helium, infrared spectra, molecular clusters, molecular configurations, molecular moments, organic compounds
 Abstract: 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 3He 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 3He 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 4He 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 3He droplets (N ≈ 1.2 × 104) [B. Sartakov, J. P. Toennies, and A. F. Vilesov, J. Chem. Phys. 136, 134316 (2012)]10.1063/1.3697475. 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 3He are only slightly more diffuse and less energetic than the same 4He clusters.

Details

show
hide
Language(s): eng - English
 Dates: 2013-01-28
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: Internal
 Identifiers: eDoc: 668293
URI: http://dx.doi.org/10.1063/1.4788828
 Degree: -

Event

show

Legal Case

show

Project information

show

Source 1

show
hide
Title: JOURNAL OF CHEMICAL PHYSICS
  Alternative Title : J. Chem. Phys.
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: -
Pages: - Volume / Issue: 138 (4) Sequence Number: 044321 Start / End Page: - Identifier: ISSN: 0021-9606