Supplementary material for González-Luque (2000) Proc. Natl. Acad. Sci. USA 97 (17), 9379-9384.

Table 10

. S0, S1, and S2 dipole moments for the PSB11 model 1 along the S1 reaction coordinate

Planar FC
 

X

Y

Z

|Dm|

 (Debyes)

S

0

4.6793

1.7779

0.0

 

S

1

-.4588

-.1167

0.0

13.920

S

2

3.0215

1.4636

0.0

4.289

Twist 8°
 

X

Y

Z

|Dm|

 (Debyes)

S

0

2.8673

1.1507

-.0216

 

S

1

.5451

.2787

-.0232

6.305

S

2

3.6245

1.4438

-.0525

2.065

Twist 44°
 

X

Y

Z

|Dm|

 (Debyes)

S

0

2.8493

1.1714

.0144

 

S

1

.3285

.1965

.0294

6.870

S

2

3.9261

1.5764

-.1018

2.940

Twist 68°
 

X

Y

Z

|Dm|

 (Debyes)

S

0

3.8069

1.5859

-.0864

 

S

1

-1.2245

-.5116

.0773

13.862

S

2

5.2219

2.1727

-.1846

3.902

Twist 90°
 

X

Y

Z

|Dm|

 (Debyes)

S

0

5.8500

2.4873

-.2861

 

S

1

-3.5448

-1.5461

.1820

26.015

S

2

5.8700

2.4885

-.2855

0.051

The X, Y and Z components are given in Bohr-electron (au; 1 au = 2.5418 Debyes).