Advances in Physical Chemistry / 2011 / Article / Tab 6 / Review Article
Potential Energy Surfaces Using Algebraic Methods Based on Unitary Groups Table 6 Energies (in cm
−1 ) provided by the fit using the Hamiltonian (
178 ). The rms deviation obtained is 1.59 cm
−1 . Experimental energies were taken from [
124 ,
125 ].
Polyad State Contribution State Contribution
Exp. Energies
Δ
𝐸
(normal) (normal) (local) (local) theor. Symmetry
𝐴
1
1
1
1
1.00 100 1.00 2115.16 2115.17 0.0 2
3
2
0.52 200 0.98 4166.77 4165.65 1.1 2
1
2
0.52 110 0.98 4237.7 4238.95 −1.2 3
1
1
3
2
0.66 300 0.99 6136.34 6136.01 0.3 3
1
3
0.71 210 0.97 6275.83 6277.62 −1.8 3
3
3
0.55 111 0.98 6365.95 6367.23 −1.3 4
1
2
3
2
0.47 400 0.99 8028.98 8027.29 1.7 4
1
4
0.41 310 0.97 8249.51 8249.94 −0.4 4
3
4
0.44 220 0.96 — 8332.92 — 4
1
2
3
2
0.35 211 0.98 — 8397.37 — 5
1
1
3
4
0.35 500 0.99 9841.4 9841.06 0.3 5
1
3
3
2
0.38 410 0.99 — 10143.2 — 5
1
2
3
3
0.57 320 0.98 — 10289.1 — 5
1
5
0.31 311 0.95 — 10370.7 — 5
3
5
0.27 221 0.95 — 10443.9 — 6
1
2
3
4
0.37 600 0.99 11577.5 11577.5 −1.2 6
1
4
3
2
0.38 510 0.99 — 11957.0 — 6
3
6
0.32 420 0.95 — 12183.1 — 6
1
2
3
4
0.50 411 0.90 — 12265.1 — 6
3
6
0.37 330 0.86 — 12270.1 — 6
1
6
0.47 321 0.94 — 12401.5 — 6
3
6
0.38 222 0.96 — 12500.3 — Symmetry
𝐴
2
3
3
3
1.00 210 1.00 — 6301.12 — 4
1
1
3
3
1.00 310 1.00 — 8261.71 — 5
1
2
3
3
0.71 410 0.99 — 10149.9 — 5
3
5
0.71 320 0.99 — 10311.7 — 6
1
1
3
5
0.52 510 0.99 — 11962.9 — 6
1
3
3
3
0.55 420 0.99 — 12193.7 — 6
3
6
0.76 321 0.99 — 12439.1 — Symmetry
𝐸
1
3
1
1.00 100 1.00 2126.42 2126.72 −0.3 2
1
1
3
1
0.73 200 0.99 4167.94 4168.74 −0.8 2
3
2
0.73 011 0.99 4247.52 4248.59 −1.1 3
1
2
3
1
0.38 300 0.99 6136.33 6136.32 0.0 3
1
2
3
1
0.55 012 0.99 6282.35 6283.46 −1.1 3
3
3
0.67 120 0.99 6294.71 6295.02 −0.3 4
1
1
3
3
0.43 400 0.99 8028.97 8027.32 1.6 4
1
3
3
1
0.58 310 0.98 8257.27 8253.0 4.3 4
1
2
3
2
0.50 130 0.98 8258.37 8258.65 −0.3 4
3
4
0.31 022 0.97 — 8335.51 — 4
3
4
0.47 211 0.99 — 8417.15 — 5
1
2
3
3
0.37 500 0.99 9841.4 9841.06 0.3 5
1
4
3
1
0.35 410 0.99 — 10143.7 — 5
1
1
3
4
0.32 140 0.99 — 10149.8 — 5
1
3
3
2
0.37 023 0.98 — 10290.4 — 5
3
5
0.65 230 0.99 — 10310.4 — 5
1
2
3
3
0.31 311 0.98 — 10378.1 — 5
3
5
0.43 122 0.98 — 10460.9 — 6
1
3
3
3
0.26 600 0.99 11576.3 11577.5 −1.2 6
1
5
3
1
0.19 510 0.99 — 11957.1 — 6
1
2
3
4
0.25 150 0.99 — 11962.8 — 6
1
5
3
1
0.27 024 0.95 — 12184.1 — 6
1
1
3
5
0.28 240 0.99 — 12192.7 — 6
1
1
3
5
0.18 411 0.94 — 12266.3 — 6
3
6
0.24 033 0.91 — 12270.1 — 6
1
2
3
4
0.24 123 0.99 — 12412.6 — 6
1
1
3
5
0.36 231 0.99 — 12427.1 —
