Biological and Chemical Physics Commons^™

An Ab Initio Study Of The Mono- And Difluorides Of Krypton, Gerald J. Hoffman, Laura A. Swafford '97, Robert J. Cave

All HMC Faculty Publications and Research

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 …