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. Author manuscript; available in PMC: 2009 Dec 8.
Published in final edited form as: J Phys Chem A. 2009 Apr 30;113(17):4930–4940. doi: 10.1021/jp8093947

Table 1.

Results of fitting spectra generated by the rigorous theory to eq 1. (a) 14N nitroxides.

Dispersion and line shifts.
433ωeγA0
a
(Vdispex(±)Vpp(±))
b
Aabs/A0
b
Aobs/A0
c
0.0000 0.0000 1.0000 1.0000
0.037890 0.037986 0.99960 0.99960
0.075781 0.076254 0.99838 0.99838
0.11367 0.11508 0.99636 0.99637
0.15156 0.15477 0.99352 0.99354
0.18945 0.19575 0.98985 0.98991
0.22734 0.23829 0.98536 0.98546
0.26523 0.28292 0.98002 0.98021
0.30312 0.32996 0.97382 0.97416
0.34101 0.38077 0.96676 0.96729
0.37890 0.43530 0.95881 0.95962
0.41679 0.49497 0.94995 0.95114
0.45468 0.56178 0.94018 0.94186
0.49257 0.63783 0.92946 0.93176
0.53046 0.72426 0.91779 0.92086
0.56835 0.82784 0.90515 0.90915
0.60624 0.95396 0.89153 0.89663
0.64413 1.1147 0.87693 0.88331
0.68202 1.3227 0.86137 0.86917
0.71992 1.6183 0.84490 0.85423
0.75781 2.0847 0.82759 0.83849
0.79570 2.9274 0.80958 0.82193
0.83359 4.9254 0.79107 0.80457
Broadening and intensities.
433ωeγA0
a
Be(0)/A0
b
Be(±)/A0
b
< Be > / A0 Be(±) / Be (0) I(±)b I (0)b I(±) / I(0)0
0.0000 0.0000 0.0000 0.0000 1.0000 0.33334 0.33334 1.0000
0.037890 0.037880 0.037896 0.037891 1.0004 0.33307 0.33388 0.99757
0.075781 0.075699 0.075822 0.075781 1.0016 0.33225 0.33550 0.99031
0.11367 0.11339 0.11381 0.11367 1.0037 0.33088 0.33824 0.97823
0.15156 0.15090 0.15189 0.15156 1.0066 0.32893 0.34214 0.96138
0.18945 0.18815 0.19010 0.18945 1.0104 0.32636 0.34726 0.93981
0.22734 0.22507 0.22848 0.22734 1.0151 0.32314 0.35370 0.91359
0.26523 0.26159 0.26706 0.26524 1.0209 0.31920 0.36156 0.88283
0.30312 0.29762 0.30588 0.30313 1.0278 0.31447 0.37099 0.84765
0.34101 0.33306 0.34500 0.34102 1.0359 0.30887 0.38217 0.80820
0.37890 0.36781 0.38446 0.37891 1.0453 0.30227 0.39532 0.76464
0.41679 0.40175 0.42433 0.41681 1.0562 0.29456 0.41070 0.71720
0.45468 0.43475 0.46468 0.45470 1.0688 0.28555 0.42866 0.66614
0.49257 0.46664 0.50558 0.49260 1.0834 0.27505 0.44960 0.61177
0.53046 0.49725 0.54712 0.53049 1.1003 0.26280 0.47399 0.55445
0.56835 0.52636 0.58941 0.56839 1.1198 0.24853 0.50243 0.49465
0.60624 0.55372 0.63258 0.60630 1.1424 0.23187 0.53561 0.43291
0.64413 0.57904 0.67678 0.64420 1.1688 0.21242 0.57432 0.36986
0.68202 0.60199 0.72217 0.68211 1.1996 0.18974 0.61945 0.30630
0.71992 0.62216 0.76895 0.72002 1.2359 0.16338 0.67190 0.24316
0.75781 0.63913 0.81735 0.75794 1.2788 0.13296 0.73240 0.18154
0.79570 0.65242 0.86759 0.79587 1.3298 0.098316 0.80132 0.12269
0.83359 0.66157 0.91992 0.83380 1.3905 0.059713 0.87812 0.068001
a

Input values. Compare with column 7.

b

Fitting simulated spectra to eq 1.

c

Computed from the perturbation values Aabs/A0=1932(BeA0)2.