Monopoles for pp*
Transitions and the Ground State in the Trp Side Chaina
|
ATOM
|
Lb
|
La
|
Bb
|
S5
|
S6
|
Ba
|
|
Cg
|
-0.0051
|
-0.8228
|
-0.0701
|
-0.0589
|
-0.8007
|
0.7772
|
|
Cd1
|
0.2007
|
0.9851
|
1.1840
|
-0.1870
|
-0.1804
|
0.0249
|
|
Cd2
|
0.2302
|
0.5709
|
0.5984
|
-0.8857
|
-0.0733
|
0.1327
|
|
Ne1
|
-0.4582
|
0.0971
|
0.4429
|
0.5495
|
0.7143
|
-0.6138
|
|
Ce2
|
0.3517
|
-0.4819
|
-0.3601
|
1.2733
|
-0.7675
|
-0.9324
|
|
Ce3
|
0.0383
|
-1.3042
|
0.5442
|
0.5883
|
0.7163
|
0.7937
|
|
Cz2
|
-0.3862
|
1.1919
|
-0.6220
|
-0.4828
|
-0.6447
|
-0.5637
|
|
Cz3
|
-0.0560
|
0.7664
|
-0.8048
|
-1.3460
|
0.7520
|
0.6815
|
|
Ch
|
0.0846
|
-1.0024
|
-0.9123
|
0.5494
|
0.2840
|
-0.3002
|
|
ATOM
|
Lb-La
|
Lb-Bb
|
Lb-S5
|
Lb-S6
|
Lb-Ba
|
La-Bb
|
|
Cg
|
0.3342
|
1.0832
|
0.4128
|
-0.0881
|
0.1231
|
0.4195
|
|
Cd1
|
-0.4515
|
0.5009
|
-0.5328
|
-0.1388
|
0.6753
|
-0.0139
|
|
Cd2
|
-0.1739
|
-1.0192
|
-0.3020
|
0.8929
|
0.4611
|
0.0890
|
|
Ne1
|
0.2802
|
-0.1805
|
0.4060
|
0.0896
|
0.1750
|
0.6175
|
|
Ce2
|
-0.1513
|
-2.1616
|
-0.2347
|
0.2771
|
-0.4102
|
-0.9278
|
|
Ce3
|
0.2683
|
1.7740
|
0.4491
|
-0.9148
|
-0.4205
|
-0.0683
|
|
Cz2
|
0.0277
|
1.7027
|
0.2721
|
-0.5800
|
-0.2951
|
0.2352
|
|
Cz3
|
0.3616
|
-1.7939
|
0.2123
|
-0.1744
|
-1.0136
|
-0.5500
|
|
Ch
|
-0.4953
|
0.0944
|
-0.6829
|
0.6365
|
0.7049
|
0.1988
|
|
ATOM
|
La-S5
|
La-S6
|
La-Ba
|
Bb-S5
|
Bb-S6
|
Bb-Ba
|
|
Cg
|
-1.0766
|
0.3456
|
-0.5813
|
-0.3073
|
-0.8496
|
0.0820
|
|
Cd1
|
-0.3941
|
0.2559
|
-0.8135
|
-0.3128
|
-0.4758
|
-0.6368
|
|
Cd2
|
0.3820
|
0.1235
|
-0.0384
|
0.4535
|
0.6135
|
0.3711
|
|
Ne1
|
-0.3622
|
-0.1434
|
0.0810
|
-0.2608
|
0.093
|
0.1686
|
|
Ce2
|
-0.3928
|
-0.1621
|
-0.0216
|
0.0015
|
0.4540
|
-0.6157
|
|
Ce3
|
0.6378
|
0.0075
|
0.3024
|
0.1067
|
-0.1376
|
0.1531
|
|
Cz2
|
0.8951
|
-0.4680
|
0.5991
|
-0.1188
|
0.0561
|
0.0140
|
|
Cz3
|
-0.0956
|
-0.0089
|
-0.0371
|
0.0381
|
0.0967
|
0.0935
|
|
Ch
|
0.4064
|
0.0500
|
0.5094
|
0.3998
|
0.1496
|
0.3702
|
|
ATOM
|
S5-S6
|
S5-Ba
|
S6-Ba
|
G. S.
|
|
Cg
|
-0.2955
|
-0.3334
|
-0.7583
|
-0.4593
|
|
Cd1
|
0.8855
|
0.5168
|
-0.9737
|
-0.3506
|
|
Cd2
|
-0.6908
|
0.4296
|
-0.0789
|
-0.2371
|
|
Ne1
|
0.0475
|
-0.2288
|
0.2661
|
1.7020
|
|
Ce2
|
0.0038
|
-0.3770
|
-0.0695
|
-0.3030
|
|
Ce3
|
0.1117
|
-0.1737
|
0.4444
|
0.0146
|
|
Cz2
|
0.2490
|
0.0022
|
0.2987
|
-0.2195
|
|
Cz3
|
-0.2912
|
-0.0997
|
0.5341
|
-0.1130
|
|
Ch
|
-0.0200
|
0.2639
|
0.3370
|
-0.0341
|
a Monopole positions are at the atomic centers.
The monopole charges given here are in units of 10-10 esu. The
monopole charges were calculated from a PPP calculation on indole using
the Nishimoto-Forster variable-b parameters
(K. Nishimoto and L. S. Forster, Theor. Chim. Acta 3, 407-417
(1965); 4, 155-165 (1966)).
Transition Parameters for
pp*
Transitions in the Trp Side Chaina
|
Transition
|
E (eV)
|
Ñx
(A-1)
|
Ñy
(A-1)
|
(r x Ñ)z
(BM)
|
Bandwidth (nm)
|
|
Lb
|
4.4009
|
0.0156
|
0.0913
|
-0.0631
|
12.8
|
|
La
|
4.6009
|
0.1790
|
-0.2598
|
0.1108
|
11.9
|
|
Bb
|
5.5105
|
0.8262
|
0.2243
|
-0.4523
|
9.1
|
|
S5
|
6.1904
|
0.2728
|
-0.2604
|
-0.0751
|
7.7
|
|
S6
|
6.4123
|
-0.4640
|
0.1480
|
-0.5803
|
7.1
|
|
Ba
|
6.5418
|
-0.1302
|
0.7048
|
-0.2366
|
7.0
|
a Because of the plane of symmetry, the z-component
of the
Ñ matrix element and the x, y
components of the (r x Ñ) matrix element
are zero. The x axis of the indole ring is directed from Ce2
toward Cd2. The y-axis is perpendicular
to this and in plane such that Cd2
has a positive y coordinate. The origin is at the center of the Ce2-Cd2
bond. The transition parameters are taken from Woody (Eur. Biophys.
J. 23, 253-262 (1994)).