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The heaviest group 2 Difluoride, RaF(2): geometry and ionization energy
E P Lee1, P Soldán, T G Wright
1Department of Chemistry, University of Southampton, Highfield, Southampton, UK.
Inorganic Chemistry
|October 30, 2001
Summary
This study presents the first computational analysis of radium difluoride (RaF2), confirming its bent geometry and calculating its ionization energy. These findings advance our understanding of heavy group 2 difluorides.
Area of Science:
- Computational Chemistry
- Inorganic Chemistry
- Quantum Chemistry
Background:
- Radium difluoride (RaF2) is the heaviest group 2 difluoride, yet it has not been experimentally studied.
- Understanding the properties of heavy alkaline earth metal compounds is crucial for predicting chemical behavior.
Purpose of the Study:
- To perform the first theoretical investigation of radium difluoride (RaF2).
- To determine the equilibrium geometry, vibrational frequencies, and ionization energies of RaF2.
- To explain the bent geometry of RaF2 based on electronic structure.
Main Methods:
- Utilized an effective core potential basis set for radium, combined with ab initio calculations (MP2 and RCCSD(T)).
- Calculated optimized equilibrium geometry, harmonic vibrational frequencies, and adiabatic ionization energies.
- Investigated the electronic structure, including the role of Ra 6p orbitals.
Main Results:
- Calculated a F-Ra-F bond angle of 118 degrees and a bond length of 2.30 Å, confirming the bent geometry trend in group 2 difluorides.
- Determined the first adiabatic ionization energy to be 10.67 ± 0.05 eV.
- The involvement of Ra 6p orbitals in valence molecular orbitals was identified as the cause of the bent geometry.
Conclusions:
- Radium difluoride exhibits a bent geometry, consistent with other group 2 difluorides.
- The electronic structure, particularly the contribution of Ra 6p orbitals, explains the molecular geometry.
- The calculated ionization energy provides a benchmark for future experimental studies.