Abstract

The present MRD CI study confirms an earlier speculation of a paramagnetic NOH (GS). The X 3A″ 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 X 1A′ (HNO), respectively. The latter Δ Eisomerization is 60–80% larger than prior SCF results. A D e value of 125.3 ± 4 kJ/mol for NOH ( 3A″) → NO ( 2Π) + H ( 2S) has been estimated.

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