Ab initio calculations on krypton difluoride have been used to obtain contour plots of the valence shell molecular orbitals. They illustrate the three-centre bond in the molecule. The one electron orbital energies are compared with the photoelectron spectrum and with other theoretical results.
G. A. D. Collins, D. W. J. Cruickshank and A. Breeze, J. Chem. Soc., Faraday Trans. 2, 1974, 70, 393 DOI: 10.1039/F29747000393
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