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Bonding in FHF − , (HF) 2 , and FHF
Author(s) -
Davidson Ernest R.
Publication year - 2004
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20019
Subject(s) - delocalized electron , atomic orbital , chemistry , atomic physics , dimer , molecular orbital , computational chemistry , physics , quantum mechanics , molecule , electron , organic chemistry
Bonding in FHF − , (HF) 2 , and FHF is compared from the molecular orbital and electrostatic bonding viewpoint. The electrostatic force is dominant in the formation of FHF − and HF dimer. Exchange repulsion dominates in preventing the formation of FHF and leads to a D ∞h transition state for H exchange. At the D ∞h stationary points for FHF − and FHF the electronic structure can be understood using delocalized symmetry orbitals, but this delocalization is not the primary driving force along the potential energy surface leading to these structures. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004
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