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An Ab Initio Study Of The Mono- And Difluorides Of Krypton, Gerald J. Hoffman, Laura A. Swafford '97, Robert J. Cave
An Ab Initio Study Of The Mono- And Difluorides Of Krypton, Gerald J. Hoffman, Laura A. Swafford '97, Robert J. Cave
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Results from ab initio calculations at the CCSD(T) level of theory are presented for krypton monofluoride (KrF), krypton monofluoride cation (KrF+), linear, ground-state krypton difluoride (KrF2), the triplet state of krypton difluoride, and the krypton–fluorine van der Waals complex (Kr–F2). These are the first calculations demonstrating that KrF is a bound molecule, in agreement with experimental observation. When corrected for basis-set superposition error, the calculated potential displays quantitative agreement with the attractive wall of the experimentally measured potential curve. Results are also presented for KrF+ and linear KrF2 which yield accurate values for their dissociation energies. The triplet state of …