Table 3: The barrier to linearity of the and states.

Barrier to linearityNote
(cm−1) (cm−1)

9073.5 885.2 Our calculation at icMRCI(6e, 7o)/AVQZ
8895.1 907.3 Our calculation at icMRCI(6e, 7o)+Q/AVQZ
8735.8 706.2 Our calculation at icMRCI(8e, 8o)+Q/optACVQZ
8715.1 760.2 Our PESs
8800 The empirically adjusted value based on the visible spectraa
8797Ab initio valueb
8666 725The fit of empirically spectra and ab initio calculationsc
The derived value from experimentd
8000 The derived value from experimente
9217.7 953.2Ab initio valuef
9644Ab initio valueg
9451.1 1193.0 Othersh
Othersi
9600 Othersj
9870Othersk
9144 879 Othersl
9356 1049 Othersm

aFrom Ref. [17]. bFrom [34]. cFrom [8]. dFrom [19]. eFrom [2]. fFrom [3]. gFrom [30]. hFrom [5]. iFrom [56]. jFrom [57]. kFrom [7]. lFrom [41].mFrom [24].