Accession Number:

ADA278835

Title:

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

Descriptive Note:

Technical rept.

Corporate Author:

UTAH UNIV SALT LAKE CITY DEPT OF CHEMISTRY

Personal Author(s):

• Gutowski, Maciej
• Boldyrev, A. I.
• Ortiz, J. V.
• Simons, Jack

Report Date:

1994-04-22

Pagination or Media Count:

36.0

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 ML5n-1- L-.

Descriptors:

• *ENERGY
• *ELECTRONS
• *ANIONS
• ELECTRONICS
• STABILITY
• CHARGED PARTICLES
• ALUMINUM
• GALLIUM
• ZIRCONIUM
• DECOMPOSITION
• THALLIUM
• LANTHANUM
• TANTALUM
• INDIUM
• FLUORIDES
• MOLECULAR STRUCTURE
• PERTURBATIONS
• CONVERGENCE
• LIMITATIONS
• PHASE
• THERMODYNAMICS
• THEORY

Subject Categories:

• Inorganic Chemistry
• Physical Chemistry
• Atomic and Molecular Physics and Spectroscopy
• Quantum Theory and Relativity

Distribution Statement:

APPROVED FOR PUBLIC RELEASE