The structure and bonding of F2O2

The geometry of F2O2 is determined by several ab initio methods, including Mo/ller–Plesset perturbation theory (MP) based on an RHF reference and externally contracted configuration interaction (CCI) based on a complete-active-space (CAS) reference. Basis sets with polarization and diffuse functions...

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Bibliographic Details
Published in:The Journal of chemical physics 1987-04, Vol.86 (8), p.4518-4522
Main Authors: MCMICHAEL ROHLFING, C, HAY, P. J
Format: Article
Language:English
Subjects:
Atomic and molecular physics
Electron correlation calculations for atoms and molecules
Electronic structure of atoms, molecules and their ions: theory
Exact sciences and technology
Physics
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Summary:The geometry of F2O2 is determined by several ab initio methods, including Mo/ller–Plesset perturbation theory (MP) based on an RHF reference and externally contracted configuration interaction (CCI) based on a complete-active-space (CAS) reference. Basis sets with polarization and diffuse functions are used. Compared to the gas-phase experimental structure, SCF and MP bond lengths are very poor, and the MP geometries vary considerably with basis set changes. Three sizes of CAS are examined and each results in a dissociative surface. Only CCI calculations from a large CAS produce a geometry in reasonable agreement with experiment. After addition of Davidson’s correction, the remaining errors in the O–O and O–F bond lengths are 0.016 and 0.025 Å, respectively.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.452727