New ab Initio Potential Energy Surfaces for the Renner-Teller Coupled 𝟏𝟏𝐴′ and 1𝟏𝐴′′ States of CH2 : Table 4

Table 4: The calculated vibronic energy levels of the and states on our ab initio PESs employing the MCTDH method, compared with other theoretical results and experimental values. The energy levels are in cm⁻¹, relative to the zero point energy of the state.


			Green Jr. et al.^a	Gu et al.^b	Ours	Expt.

0	1	0	1356	1351.2	1350.9	1352.6^d
0	2	0	2675	2664.1	2666.9	2667.7^d
1	0	0	2808	2807.5	2808.9	2806.0^e
0	0	1	2863	2864.5	2862.5	2865.0^e
0	3	0	3962	3945.6	3950.6	3950.5^d
1	1	0	4159	4156.5	4150.4	4152.8^f
0	4	0	5216	5191.5	5199.2	5196.6^d
1	2	0	5452	5437.6	5444.1	5444.9^f
2	0	0	5538	5529.3	5529.3	5531.4^f
0	5	0	6430	6397.9	6406.8	6403.0^d,f
1	3	0		6706.4	6712.0	6714.1^f
0	0	0	8383	8354	8349	8350^h
0	1	0	9566	9537	9534	9537^h
0	2	0	10848	10831	10828	10827^h,i
0	3	0	12231	12226	12220	12220^g,i,j
0	4	0	13681	13684	13673	13678^g
1	2	0	13850	13840	13835	13834^g
1	3	0	15116	15121	15106	15114^g
0	5	0	15317	15326	15313	15319^g
2	2	0	16749	16749	16738	16742^k
0	6	0	16929	16948	16934	16941^c,g
1	5	0	18186	18201	18182	18192^k
0	7	0	18590	18617	18603	18610^c,g

^aFrom [17]. ^bFrom [19].^cFrom [58]. ^dFrom [8]. ^eFrom [11]. ^fFrom [59]. ^gFrom [2]. ^hFrom [10]. ⁱFrom [12]. ^jFrom [9]. ^kFrom [60].