Alkali Oxides. Analysis of Bonding and Explanation of the Reversal of Ordering of the 2Σ and 2Π States

Abstract

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