Abstract
The coupled-cluster method with single and double excitations is used to investigate the equilibrium configuration of the ground and two excited doublet states of the NO 2, NS 2 and NO 3 radicals. The ground 2A 1 and excited 2B 2 states of NO 2 have C 2v symmetry, whereas the C s minimum of the 2A 2 state is too close (less than 10 cm −1) to the lowest C 2v energy to draw firm conclusions. NS 2 shows C 2v symmetry for the same three states. The ground 2B 2 state of NO 3 has D 3h symmetry, but the excited 2E state splits with symmetry breaking.
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