Symmetry breaking in radicals: NO2, NS2 and NO3
1991; Elsevier BV; Volume: 185; Issue: 1-2 Linguagem: Inglês
10.1016/0009-2614(91)80153-o
ISSN1873-4448
Autores Tópico(s)Spectroscopy and Laser Applications
ResumoThe 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 NO2, NS2 and NO3 radicals. The ground 2A1 and excited 2B2 states of NO2 have C2v symmetry, whereas the Cs minimum of the 2A2 state is too close (less than 10 cm−1) to the lowest C2v energy to draw firm conclusions. NS2 shows C2v symmetry for the same three states. The ground 2B2 state of NO3 has D3h symmetry, but the excited 2E state splits with symmetry breaking.
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