Ab initio electronic structure studies of Na2OH and its anion

Ab initio methods were adopted to study Na2OH and its anion. 2A1 is the ground electronic state of neutral species followed by 2B2. The bonding interactions between Na–Na which exist in 2A1, become anti-bonding in 2B2. 1A1 is the ground electronic state of anion species followed by 3B2 and 1B2. Both 1A1 and 3B2 states possess Na–Na anti-bonding implying that the extra electron in anion weakens the Na–Na bonding. Due to these low-lying excited states, complex photoelectron spectra are expected. The most likely occurring transition would be 1A1→2A1 and 3B2→2A1. An isomer where the two Na atoms are inserted into O–H bond is also found.