CHAPTER 6.
97
Table 6.5. Relative weightage of different basic determinants in the BS solution. The same relative weights describe both the singlet and triplet components. The relative weights are to be multiplied by m2 and n2 to get the net weights of singlet and triplet components.a,b Diradicals from Figure 6.2 Basis 1a 1b 2a 2b 3a 3b 4a 4b (ρ = 1, 0, –1) 1 0.5534 0.6049 0.4950 0.4552 0.5782 0.6450 0.5264 0.4491 2 0.1019 0.1061 0.0752 0.1207 0.0461 0.0767 0.0417 0.1693 3 0.0653 0.0899 0.0831 0.0853 0.1145 0.1434 0.1219 0.0891 (ρ = 0, 1, –1) 4 0.0459 0.0512 0.0427 0.0435 5 0.0402 0.0529 0.0543 0.0592 6 0.0260 0.0332 0.0269 0.0319 (ρ = 2, –1, –1) 7 0.0362 0.0279 0.0002 0.0029 8 0.0343 0.0238 0.0002 0.0020 9 0.0229 0.0233 0.0001 0.0029 (ρ = 1, –1, 0) 10 0.1072 0.0669 0.1288 0.1800 0.0774 0.0791 0.0983 0.2104 11 0.0448 0.0270 0.0540 0.0497 0.0389 0.0330 0.0461 0.0384 12 0.0151 0.0118 0.0266 0.0340 0.0213 0.0223 0.0310 0.0358 a The fragment charges can be directly calculated from the relative weight. b The spin population values calculated using the relative weights are to be multiplied by a factor of 2mn to get the computed value of (Mulliken) spin population.
Table 6.6. Polar and ionic contributions to the BS solution, compared with the basic determinant 1 taken as the “neutral” structure.
Total contributions
Diradicals from Figure 6.4
Neutral
1a 0.5534
1b 0.6049
2a 0.4950
2b 0.4552
3a 0.5782
3b 0.6450
4a 0.5264
4b 0.4491
Polar
0.2381
0.1644
0.2869
0.2814
0.2133
0.1125
0.2471
0.2537
Ionic
0.2083
0.2307
0.2181
0.2633
0.2088
0.2425
0.2265
0.2971