3.1.2 Dynamical Structure Factors
To evaluate the dynamical structure factor from Eq. (4), we shall consider two values
for the intrinsic broadening C i . First, we take a value for this quantity that is smaller
than the experimental widths reported in Fig. 1 in [3], which gives an upper limit
C i % 0:125 leV. The second value used is on the order of 100 leV , hence about 10
3
times larger than the first value. The second value is closer to values obtained from
realistic estimations of non-adiabatic couplings, i.e. 0.1–1 meV [7–9].
Table 1 (continued)
Model 1
Model 2
Model 3
42
230.07328
345.16844
275.49714
43
230.07328
373.79604
281.47492
44
247.29846
374.28796
293.65333
45
247.29846
374.28796
293.65333
46
265.35319
403.40401
310.08147
47
265.35319
403.40401
310.08147
48
284.23382
405.13367
327.40344
49
284.23414
428.73482
327.78373
50
303.93802
433.30339
346.24293
51
303.93802
433.30339
346.24293
52
324.46290
453.03469
365.92940
53
324.46290
453.03469
365.92940
54
345.79723
463.54273
386.39144
55
345.81659
475.71283
386.71188
56
367.96554
486.30708
408.10268
57
367.96554
486.30708
408.10268
58
390.93936
507.84265
430.55441
59
390.93936
507.84265
430.55441
60
414.35573
520.92375
453.53298
61
415.10534
547.97656
454.22428
62
439.06178
551.62404
475.43053
63
439.06178
551.62404
475.43053
64
464.45155
611.16308
502.61997
65
464.45155
611.16308
502.61997
66
485.48649
617.38323
519.97896
67
498.09826
690.80436
554.78839
68
512.91717
691.55147
558.18552
69
512.91717
691.55147
558.18552
70
565.97796
845.59458
678.50078
71
565.97796
845.59458
678.50078
72
587.36513
853.39888
689.65857
Full Quantum Calculations of the Diffusion Rate of Adsorbates
185