Vertical Electron Detachment Energies for Octahedral Closed-Shell Multiply Charged Anions

Abstract

The local stability of several octahedral species AlF63-, GaF63-, InF63-, TlF63-, TaF6-, ZrF62-, LaF63-, and LaCl63- was studied using ab initio methods. All systems were found to have minima at octahedral geometries. The electronic stability of these species was considered using electron propagator theory (EPT) and the Moller-Plesset (MP) perturbation scheme. The results indicate that triply-charged molecular species may be electronically stable in the gas phase. Due to the slow convergence of the EPT and MP series and limitation in our one-electron basis set, the final conclusion requires a more advanced theoretical treatment. The doubly- (ZrF62-) and singly-charged (TaF6-) species were found to possess very high electronic detachment energies of 5.0 and 10.6 eV, respectively. TaF6 is predicted to be thermodynamically stable and ZrF62- slightly unstable with respect to the unimolecular decomposition ML6n- right arrow ML5(n-1)- + L-.

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Document Details

Document Type
Technical Report
Publication Date
Apr 22, 1994
Accession Number
ADA278835

Entities

People

  • Alexander I. Boldyrev
  • J. V. Ortiz
  • Jack Simons
  • Maciej Gutowski

Organizations

  • University of Utah

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Abstracts
  • Atoms
  • Chemistry
  • Computational Chemistry Methods
  • Convergence
  • Decomposition
  • Dissociation
  • Electronic Structure Theory
  • Electrons
  • Experimental Data
  • First Principles Calculations
  • Frequency
  • Geometry
  • Metals
  • Perturbations
  • Transition Metals
  • Transitions

Fields of Study

  • Physics

Readers

  • Military Science
  • Molecular Photonics/Laser Physics
  • Quantum Chemistry

Technology Areas

  • Microelectronics