Cramer, C. J.; Roberts, J. T.
Science 1999, 286, 2281.
Science Highwire Abstract: The interaction of a potassium atom with molecular Y2 is calculated with density functional theory. T-shaped and linear geometrical isomers are investigated and are found to be well described as weak to moderate charge-transfer complexes. We conclude that the appearance of Y2K is unlikely to be the explosive event some have predicted.Unpublished abstract: The interaction of a potassium atom with molecular Y2 is calculated at the density functional level of theory to generate T-shaped and linear geometrical isomers, all of which are well described as weak to moderate charge-transfer complexes. The ground state of the T-shaped complex is 6A2, which represents a high spin interaction between the 2S potassium atom and the 5Su- ground state of Y2. States of 4B1 and 2A1 symmetry are about 0.5 eV higher in energy. The ground state of the linear Y-Y-K isomer, computed to be essentially isoenergetic with the T-shaped 6A2 state, is 4S-. A 2S+ state is found 0.53 eV higher in energy.