Heats of formation of krypton fluorides and stability predictions for KrF4 and KrF6 from high level electronic structure calculations.

@article{Dixon2007HeatsOF,
  title={Heats of formation of krypton fluorides and stability predictions for KrF4 and KrF6 from high level electronic structure calculations.},
  author={David A. Dixon and Tsang-Hsiu Wang and Daniel J. Grant and Kirk A Peterson and Karl O Christe and Gary J Schrobilgen},
  journal={Inorganic chemistry},
  year={2007},
  volume={46 23},
  pages={
          10016-21
        }
}
Atomization energies at 0 K and heats of formation at 0 and 298 K are predicted for KrF+, KrF-, KrF2, KrF3+, KrF4, KrF5+, and KrF6 from coupled-cluster theory (CCSD(T)) calculations with effective core potential correlation-consistent basis sets for krypton. To achieve near chemical accuracy (+/-1 kcal/mol), three corrections were added to the complete basis set binding energies based on frozen core coupled-cluster theory energies: a correction for core-valence effects, a correction for scalar… CONTINUE READING