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 s 1

M2

2.529

3.08

3.431

3.133

3.173

3.286

1027 Å9 s 2

M3

7.538

8.597

9.656

8.528

8.507

8.565

1038 Å9 s 3

M4

5.861

6.684

7.508

6.619

6.603

6.65

1052 Å9 s 4

 

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 s 1

M2

2.811

2.821

2.957

2.477

2.478

2.583

1027 Å9 s 2

M3

9.169

9.025

9.624

7.349

7.238

7.451

1038 Å9 s 3

M4

7.153

7.037

7.503

5.717

5.629

5.795

1052 Å9 s 4