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

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