ELECTRONIC-STRUCTURE OF NOH (HYPONITROUS ACID MONOMER) IN THE GROUND-STATE

The present MRD CI study confirms an earlier speculation of a paramagnetic NOH (GS). The X3A″ and 1A′ states are found at +97.1 kJ/mol (23.2 kcal/mol) and +180.8 kJ/mol (43.2 kcal/mol) above the X1A′ (HNO), respectively. The latter ΔEisomerization is 60-80% larger than prior SCF results. A De value of 125.3 ± 4 kJ/mol for NOH (3A″) → NO (2Π) + H (2S) has been estimated. © 1979.