TY - JOUR
T1 - Molecular CsF 5 and CsF 2 +
AU - Rogachev, Andrey Yu.
AU - Miao, Mao-sheng
AU - Merino, Gabriel
AU - Hoffmann, Roald
N1 - KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: We are grateful to the National Science Foundation for its support of this work through Research Grant CHE-0910623 to Cornell University. A.Yu.R also greatly acknowledges support from the Illinois Institute of Technology (IIT) through startup funding. M.S.M. thanks for support through the MRSEC program (NSF-DMR1121053) and the ConvEne-IGERT Program (NSF-DGE 0801627). The Moshinsky Foundation supports the work in Mérida. Our calculations were carried out at the computational facilities of KAUST (King Abdullah University of Science and Technology) Supercomputing Laboratory and IIT. Some earlier test calculations were performed on NSF-funded XSEDE resources (TG-DMR130005). We thank L. Andrews, S. Riedel, and a reviewer for their criticism of the original version of this work, and H. Rzepa for discussion.
This publication acknowledges KAUST support, but has no KAUST affiliated authors.
PY - 2015/6/3
Y1 - 2015/6/3
N2 - D5h star-like CsF5, formally isoelectronic with known XeF5− ion, is computed to be a local minimum on the potential energy surface of CsF5, surrounded by reasonably large activation energies for its exothermic decomposition to CsF+2 F2, or to CsF3 (three isomeric forms)+F2, or for rearrangement to a significantly more stable isomer, a classical Cs+ complex of F5−. Similarly the CsF2+ ion is computed to be metastable in two isomeric forms. In the more symmetrical structures of these molecules there is definite involvement in bonding of the formally core 5p levels of Cs.
AB - D5h star-like CsF5, formally isoelectronic with known XeF5− ion, is computed to be a local minimum on the potential energy surface of CsF5, surrounded by reasonably large activation energies for its exothermic decomposition to CsF+2 F2, or to CsF3 (three isomeric forms)+F2, or for rearrangement to a significantly more stable isomer, a classical Cs+ complex of F5−. Similarly the CsF2+ ion is computed to be metastable in two isomeric forms. In the more symmetrical structures of these molecules there is definite involvement in bonding of the formally core 5p levels of Cs.
UR - http://hdl.handle.net/10754/598871
UR - http://doi.wiley.com/10.1002/ange.201500402
U2 - 10.1002/ange.201500402
DO - 10.1002/ange.201500402
M3 - Article
SN - 0044-8249
VL - 127
SP - 8393
EP - 8396
JO - Angewandte Chemie
JF - Angewandte Chemie
IS - 28
ER -