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Title: Crf62- - a stable dianion in the gas-phase
Authors: Hendrickx, Marc ×
Ceulemans, M
Vanquickenborne, Lg #
Issue Date: Jan-1994
Publisher: Amer chemical soc
Series Title: Journal of physical chemistry vol:98 issue:4 pages:1117-1120
Abstract: The stability of the CrF62- dianion toward dissociation to CrF5- + F- was studied by calculating the potential energy surface both at the RHF and at the MCPF correlated level of approximation. For the CrF5- molecule the trigonal bipyramid was calculated to be the most stable structure. Although the energy of CrF62- is found to be higher than that of the CrF5- + F- system, the energy barrier of the reaction path is sufficiently wide and high so as to prevent the dissociation process.
ISSN: 0022-3654
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

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