We analyze the bonding in alkali oxides, MO, for M = Li, Na, K, Rb, and Cs. Using ab initio correlated wave functions we find that the ground state is ²II for M = Li, Na, and K and that the ground state is ²Ʃ^+ for M = Rb and Cs. The origin of this effect is explained.
© 1984 American Chemical Society
Allison, J.N.; Cave, R.J.; Goddard, W.A., III “Alkali Oxides. Analysis of Bonding and Explanation of the Reversal of Ordering of the 2Σ and 2Π States,” J. Phys. Chem. 1984, 88, 1262. doi: 10.1021/j150650a049