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.