Logo RUB
  • Institute
    • ICAMS
      • Mission
      • Structure
      • Members
      • Fellows
    • Departments & Research Groups
      • Atomistic Modelling and Simulation
      • Scale-Bridging Thermodynamic and Kinetic Simulation
      • Micromechanical and Macroscopic Modelling
      • Artificial Intelligence for Integrated Material Science
      • Computational Design of Functional Interfaces
      • Scale-Bridging Simulation of Functional Composites
      • Materials Informatics and Data Science
      • High-Performance Computing in Materials Science
    • Central Services
      • Coordination Office
      • IT
  • Research
    • Overview
    • Publications
    • Software and Data
    • Collaborative research
    • Research networks
    • Young enterprises
  • Teaching
    • Overview
    • Materialwissenschaft B.Sc.
    • Materials Science and Simulation M.Sc.
    • ICAMS Graduate School
    • Student Projects
  • News & Events
    • Overview
    • News
    • Seminars and Workshops
    • Conferences
  • Services
    • Overview
    • Contact
    • Open positions
    • Travel information
 
ICAMS
ICAMS
MENÜ
  • RUB-STARTSEITE
  • Institute
    • ICAMS
    • Departments & Research Groups
    • Central Services
  • Research
    • Overview
    • Publications
    • Software and Data
    • Collaborative research
    • Research networks
    • Young enterprises
  • Teaching
    • Overview
    • Materialwissenschaft B.Sc.
    • Materials Science and Simulation M.Sc.
    • ICAMS Graduate School
    • Student Projects
  • News & Events
    • Overview
    • News
    • Seminars and Workshops
    • Conferences
  • Services
    • Overview
    • Contact
    • Open positions
    • Travel information

Just another WordPress site - Ruhr-Universität Bochum

Photoabsorption spectra of small cationic xenon clusters from time-dependent density functional theory

M. Oliveira, F. Nogueira, M. Marques, A. Rubio

The Journal of Chemical Physics, 131, 214302, (2009)

DOI: 10.1063/1.3265767

Download: BibTEX

Upon ionization, rare-gas (like Ar and Xe) clusters shift their absorption spectrum from the ultraviolet to the visible. This happens as bonding becomes much stronger due to the removal of an electron from a strongly antibonding orbital. In this article, we study the absorption spectrum of small cationic xenon clusters (⁠Xe+n⁠, with n=3,…,35⁠) by means of time-dependent density functional theory. These calculations include relativistic effects through the use of relativistic j-dependent pseudopotentials in a two-spinor formulation of the Kohn–Sham equations. The peak positions in our calculated spectra are in fairly good agreement with experiment and confirm that absorption is mainly due to a charged linear core composed of 3, 4, or 5 Xe atoms where the positive charge is localized. However, we find large deviations concerning the oscillator strengths, which can be partially explained by the unsatisfactory treatment of exchange in common density functionals. Furthermore, we find that adequate ground-state geometries are necessary for the correct prediction of the qualitative features of the spectra.

back
{"type":"article", "name":"m.oliveira200912", "author":"M. Oliveira and F. Nogueira and M. Marques and A. Rubio", "title":"Photoabsorption spectra of small cationic xenon clusters from timedependent density functional theory", "journal":"The Journal of Chemical Physics", "volume":"131", "OPTnumber":"21", "OPTmonth":"12", "year":"2009", "OPTpages":"214302", "OPTnote":"", "OPTkey":"relativistic effects; spin-orbit interactions; time dependent density functional theory; physics of gases; photoabsorption; leptons; isomerism; chemical elements; absorption spectroscopy; oscillator strengths", "DOI":"10.1063/1.3265767"}
Logo RUB
  • Open positions
  • Travel information
  • Imprint
  • Privacy Policy
  • Sitemap
Ruhr-Universität Bochum
Universitätsstraße 150
44801 Bochum

  • Open positions
  • Travel information
  • Imprint
  • Privacy Policy
  • Sitemap
Seitenanfang Kontrast N