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Table 2
Potential energies obtained from ab initio calculations and the corresponding fitted values obtained from the Vλ coefficients.
| θ | R | Ab inito | Potential energy | Potential energy |
| potential energy | (λmax = 12) | (λmax = 18) | ||
| (°) | (bohr) | (cm-1) | (cm-1) | (cm-1) |
|
|
||||
| 20 | 4 | 4054.680 | 4055.760 | 4055.752 |
| 5 | 97.640 | 97.790 | 97.827 | |
| 7 | –72.051 | –72.007 | –72.005 | |
| 10 | –15.204 | –15.300 | –15.302 | |
| 50 | 4 | 1934.968 | 1936.702 | 1935.406 |
| 5 | –63.556 | –63.349 | –63.331 | |
| 7 | –70.219 | –70.195 | –70.195 | |
| 10 | –15.308 | –15.430 | –15.431 | |
| 100 | 4 | 656.051 | 652.360 | 654.926 |
| 5 | –204.923 | –205.221 | –205.221 | |
| 7 | –84.609 | –84.694 | –84.686 | |
| 10 | –17.877 | –17.751 | –17.748 | |
| 160 | 4 | 18 672.380 | 18 671.181 | 18 725.889 |
| 5 | 2519.388 | 2519.114 | 2522.812 | |
| 7 | –87.513 | –87.349 | –87.321 | |
| 10 | –21.762 | –21.731 | –21.732 | |
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