Structure and bonding in magnesium difluoride clusters: The (MgF2)n (n = 2-3) clusters

@article{Francisco2002StructureAB,
  title={Structure and bonding in magnesium difluoride clusters: The (MgF2)n (n = 2-3) clusters},
  author={Elegado Francisco and {\'A}ngel Mart{\'i}n Pend{\'a}s and Aurora Costales},
  journal={Journal of Physical Chemistry A},
  year={2002},
  volume={106},
  pages={335-344}
}
Hartree−Fock (RHF) and second-order Moller−Plesset (MP2) first principles calculations have been performed to study the structures, stabilities, harmonic vibrational frequencies, and bonding properties of MgF2 dimers and trimers, complementing our previous work (J. Phys. Chem. 2001, 105, 4126) on the MgF2 monomer. The less energetic isomers found for (MgF2)2 and (MgF2)3 are the bridged F−(Mg2F2)−F (D2h) and F−MgF2MgF2Mg−F (D2d) structures, respectively. A new Cs trimer structure has been found… CONTINUE READING

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