Table 3: Experimental and computed spectral moments of the depolarized CILS spectrum of Xenon. Experimental moments are extrapolated from the experimental intensities published by DCR [4]. Three potentials (BFW, MTT, UP [8]) and three anisotropy models (PM, B3LYP [6], MP2 [6]) are considered.
Mini |
Experiment |
Maxi |
PM/BFW |
PM/MTT |
PM/UP |
units |
|
M0 |
1345 |
1512 |
1679 |
1497.1 |
1497.1 |
1550.7 |
Å9 |
M1 |
3.529 |
3.982 |
4.436 |
4.051 |
4.103 |
4.249 |
1013 Å9 |
M2 |
2.529 |
3.08 |
3.431 |
3.133 |
3.173 |
3.286 |
1027 Å9 |
M3 |
7.538 |
8.597 |
9.656 |
8.528 |
8.507 |
8.565 |
1038 Å9 |
M4 |
5.861 |
6.684 |
7.508 |
6.619 |
6.603 |
6.65 |
1052 Å9 |
B3LYP/BFW |
B3LYP/MTT |
B3LYP/UP |
MP2/BFW |
MP2/MTT |
MP2/UP |
units |
|
M0 |
1429.5 |
1429.5 |
1478.2 |
1246.3 |
1246.3 |
1289 |
Å9 |
M1 |
3.634 |
3.647 |
3.823 |
3.203 |
3.204 |
3.34 |
1013 Å9 |
M2 |
2.811 |
2.821 |
2.957 |
2.477 |
2.478 |
2.583 |
1027 Å9 |
M3 |
9.169 |
9.025 |
9.624 |
7.349 |
7.238 |
7.451 |
1038 Å9 |
M4 |
7.153 |
7.037 |
7.503 |
5.717 |
5.629 |
5.795 |
1052 Å9 |