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Table 1
Dipole moments, vibrational term values, populations and intensity calculations for several excited vibrational bending states of 12C2HD.
| Vibrational state | Sym. | μva/D | (μv/μ0)2 | Evb/ cm-1 | Nv/N0c | Iv/I0 | Nv/N0c | Iv/I0 |
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| T = 300 K | T = 500 K | |||||||
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| v4 = 1 | Π | –0.02359 | 5.55 | 518.3815 | 8.32 × 10-2 | 4.6 × 10-1 | 2.25 × 10-1 | 1.2 |
| v5 = 1 | Π | 0.05601 | 31.31 | 677.8078 | 3.87 × 10-2 | 1.2 | 1.42 × 10-1 | 4.5 |
| v4 = 2 | Σ+ | –0.05719 | 32.64 | 1033.9352 | 7.02 × 10-3 | 2.3 × 10-1 | 5.10 × 10-2 | 1.7 |
| v4 = 2 | Δ | –0.05719 | 32.64 | 1038.7208 | 6.86 × 10-3 | 2.2 × 10-1 | 5.03 × 10-2 | 1.6 |
| v5 = 2 | Σ+ | 0.10201 | 103.85 | 1342.2266 | 1.60 × 10-3 | 1.7 × 10-1 | 2.10 × 10-2 | 2.2 |
| v5 = 2 | Δ | 0.10201 | 103.85 | 1359.0490 | 1.48 × 10-3 | 1.5 × 10-1 | 2.00 × 10-2 | 2.1 |
| v4 = 3 | Π | –0.09079 | 82.26 | 1551.1573 | 5.88 × 10-4 | 4.8 × 10-2 | 1.15 × 10-2 | 9.5 × 10-1 |
| v4 = 3 | Φ | –0.09079 | 82.26 | 1561.0192d | 5.61 × 10-4 | 4.6 × 10-2 | 1.12 × 10-2 | 9.2 × 10-1 |
| v5 = 3 | Π | 0.14801 | 218.63 | 2010.2240 | 6.50 × 10-5 | 1.4 × 10-2 | 3.07 × 10-3 | 6.7 × 10-1 |
| v5 = 3 | Φ | 0.14801 | 218.63 | 2044.0139 | 5.53 × 10-5 | 1.2 × 10-2 | 2.79 × 10-3 | 6.1 × 10-1 |
| v4 = 1, v5 = 1 | Δ | 0.02241 | 5.01 | 1195.7493 | 3.23 × 10-3 | 1.6 × 10-2 | 3.20 × 10-2 | 1.6 × 10-1 |
| v4 = 1, v5 = 1 | Σ− | 0.02241 | 5.01 | 1196.1631 | 3.23 × 10-3 | 1.6 × 10-2 | 3.20 × 10-2 | 1.6 × 10-1 |
| v4 = 1, v5 = 1 | Σ+ | 0.02241 | 5.01 | 1200.4983 | 3.16 × 10-3 | 1.6 × 10-2 | 3.16 × 10-2 | 1.6 × 10-1 |
| v4 = 2, v5 = 1 | IIΠ | -0.01119 | 1.25 | 1712.1694 | 2.72 × 10-4 | 3.4 × 10-4 | 7.25 × 10-3 | 9.1 × 10-3 |
| v4 = 2, v5 = 1 | Φ | –0.01119 | 1.25 | 1715.5975 | 2.67 × 10-4 | 3.3 × 10-4 | 7.18 × 10-3 | 9.0 × 10-3 |
| v4 = 2, v5 = 1 | IΠ | –0.01119 | 1.25 | 1722.4715 | 2.58 × 10-4 | 3.2 × 10-4 | 7.04 × 10-3 | 8.8 × 10-3 |
| v4 = 1, v5 = 2 | IIΠ | 0.06841 | 46.71 | 1861.8584 | 1.32 × 10-4 | 6.2 × 10-3 | 4.71 × 10-3 | 2.2 × 10-1 |
| v4 = 1, v5 = 2 | Φ | 0.06841 | 46.71 | 1876.5707 | 1.23 × 10-4 | 5.8 × 10-3 | 4.52 × 10-3 | 2.1 × 10-1 |
| v4 = 1, v5 = 2 | IΠ | 0.06841 | 46.71 | 1882.4390 | 1.20 × 10-4 | 5.6 × 10-3 | 4.44 × 10-3 | 2.1 × 10-1 |
Notes.
(a)
μ0 = 0.01001(15) D (Matsumura et al. 1980).
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