Table III.
Calculated and experimental spin-orbit contributions to EA (eV).
|
Calc. spin-orbit splitting |
Spin-orbit splitting from |
|
|
(CASCI/MTav5z) [a] |
experimental fine structure |
|
|
H |
-- |
-- |
|
B |
-0.00060 |
-0.00055 |
|
C |
-0.00332 |
-0.00367 |
|
N |
-- |
-- |
|
O |
-0.00222 |
-0.00235 |
|
F |
-0.01652 |
-0.01670 |
|
Al |
-0.00385 |
-0.00361 |
|
Si |
-0.01806 |
-0.01856 |
|
P |
0.01229 |
0.01110 |
|
S |
-0.00410 |
-0.00429 |
|
Cl |
-0.03657 |
-0.03647 |
a) For technical reasons, only s, p, d, and f orbitals were used.