based on U = 5 eV, a commonly accepted value. This agreement between a
topological analytic estimate and the results of black box calculations is rather
surprising.
Table 14.7 Mulliken spin densities on the various atoms of the ferromagnetic diradicals for the
triplet RDFT and UDFT solutions of series b
Atoms number
2′bc
3′bc
Hückel
RDFT
UDFT
Hückel
RDFT
UDFT
1
0.519
0.587
0.756
0.504
0.586
0.753
2
–
0.009
−0.191
–
0.009
−0.186
3
0.130
0.102
0.235
0.126
0.098
0.223
4
–
0.004
−0.150
–
0.003
−0.137
5
0.130
0.107
0.264
0.126
0.098
0.233
6
–
0.004
−0.148
–
0.003
−0.137
7
0.130
0.099
0.229
0.126
0.103
0.244
8
–
0.006
−0.180
–
0.002
−0.099
9
0.166
0.133
0.323
0.031
0.024
0.098
10
–
0.004
−0.160
–
0.001
−0.074
11
0.166
0.128
0.301
0.031
0.023
0.095
12
–
0.010
−0.208
–
0.001
−0.072
13
0.185
0.138
0.328
0.031
0.023
0.113
14
0.573
0.644
0.808
–
0.004
−0.145
15
–
–
–
0.149
0.115
0.288
16
–
–
–
–
0.004
−0.141
17
–
–
–
0.149
0.114
0.277
18
–
–
–
–
0.009
−0.195
19
–
–
–
0.153
0.108
0.263
20
–
–
–
0.571
0.648
0.811
Table 14.6 Mulliken spin densities on the various atoms of the ferromagnetic diradicals for the
triplet RDFT and UDFT solutions of series a
Atoms
number
1′a,b,c
2′a
3 ′a
Hückel RDFT UDFT Hückel RDFT UDFT Hückel RDFT UDFT
1
0.583
0.627 0.804
0.531
0.594 0.770
0.485
0.545
0.735
2
–
0.014 −0.245 –
0.011 −0.223 –
0.011 −0.217
3
0.333
0.259 0.481
0.281
0.225 0.435
0.274
0.234
0.432
4
–
–
–
–
0.009 −0.183 –
0.007 −0.169
5
0.250
0.213 0.416
0.125
0.104 0.253
0.071
0.061
0.192
6
–
0.006 −0.214
0.003 −0.181 –
0.002 −0.164
7
–
–
–
0.125
0.098 0.268
0.071
0.052
0.208
8
–
–
–
–
–
–
0.200
0.152
0.372
11
–
–
–
–
–
–
–
0.002 −0.202
14 Magnetic Properties of Conjugated Hydrocarbons …
389