New ab Initio Potential Energy Surfaces for the Renner-Teller Coupled 𝟏^𝟏𝐴^′ and 1^𝟏𝐴^′′ States of CH₂

Table 3

The barrier to linearity of the 𝑎¹𝐴₁ and 𝑏̃¹𝐵₁ states.

Barrier to linearity		Note
𝑎^1𝐴1 (cm^−1)	𝑏̃^1𝐵1 (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 spectra^a
8797		Ab initio value^b
8666	725	The fit of empirically spectra and ab initio calculations^c
8600±400		The derived value from experiment^d
8000		The derived value from experiment^e
9217.7	953.2	Ab initio value^f
9644		Ab initio value^g
9451.1	1193.0	Others^h
9750.0±71.0	1616.6±94	Others^i
9600		Others^j
9870		Others^k
9144	879	Others^l
9356	1049	Others^m

^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].