Table 4: Experimental and computed spectral moments of the isotropic CILS spectrum of Xenon. Experimental moments are extrapolated from the experimental intensities published by PKF [2] and CR [5]. 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 |
0.202 |
0.385 |
0.725 |
0.385 |
0.386 |
0.387 |
Å9 |
M1 |
0.98 |
2.21 |
5 |
2.29 |
2.3 |
2.69 |
1010 Å9 |
M2 |
0.76 |
1.72 |
3.89 |
1.78 |
1.8 |
2.09 |
1024 Å9 |
M3 |
1.05 |
2.84 |
7.14 |
3.05 |
2.97 |
3.19 |
1036 B3LYP/BFWÅ9 |
M4 |
0.82 |
2.22 |
5.59 |
2.39 |
2.32 |
2.5 |
1050 Å9 |
B3LYP/BFW |
B3LYP/MTT |
B3LYP/UP |
MP2/BFW |
MP2/MTT |
MP2/UP |
units |
|
M0 |
0.356 |
0.357 |
0.357 |
0.387 |
0.387 |
0.388 |
Å9 |
M1 |
1.66 |
1.66 |
1.82 |
1.83 |
1.83 |
2.09 |
1010 Å9 |
M2 |
1.29 |
1.29 |
1.41 |
1.42 |
1.43 |
1.62 |
1024 Å9 |
M3 |
1.83 |
1.79 |
1.86 |
2.22 |
2.17 |
2.29 |
1036 Å9 |
M4 |
1.43 |
1.41 |
1.46 |
1.74 |
1.7 |
1.79 |
1050 Å9 |