Table I.
Computed and observed electron affinities (eV) of first and second-row atoms.
|
SCF limit |
CCSD(T) valence |
Inner-shell |
Spin-orbit |
Scalar relativ. |
FCI correction |
Best calculated |
Experimental |
|
|
A+B.C-n |
correlation limit |
correlation |
coupling |
effects |
for CCSD(T) |
electron affinity |
elec. affin. [b] |
|
|
A+B/l3 [a] |
CCSD(T)/MTav5z |
MRCI/Mtav5z |
ACPF/MTavqz |
imperfections |
(This work) |
|||
|
H |
-0.32877 |
1.08297 |
0.00000 |
0.00000 |
-0.00004 |
0.00000 |
0.75416 |
0.7542(2) |
|
B |
-0.26754 |
0.52465 |
0.00427 |
-0.00060 |
-0.00127 |
0.01907 |
0.27858 |
0.27972(3) [c] |
|
C |
0.54826 |
0.70047 |
0.00720 |
-0.00332 |
-0.00283 |
0.01309 |
1.26288 |
1.2629(3) |
|
N |
-- |
-- |
-- |
-- |
-- |
-- |
-- |
-- |
|
O |
-0.53902 |
1.99391 |
0.00173 |
-0.00222 |
-0.00588 |
0.01223 |
1.46075 |
1.461122(3) |
|
F |
1.30727 |
2.11864 |
0.00430 |
-0.01652 |
-0.00928 |
0.00056 |
3.40496 |
3.401190(4) |
|
Al |
0.04101 |
0.40219 |
-0.01617 |
-0.00385 |
-0.00536 |
0.01497 |
0.43277 |
0.43283(5) [d] |
|
Si |
0.95579 |
0.46046 |
-0.00965 |
-0.01806 |
-0.00787 |
0.00992 |
1.39060 |
1.38946(6) [e] |
|
P |
-0.45732 |
1.19312 |
-0.00521 |
0.01229 |
-0.00937 |
0.01124 |
0.74474 |
0.7465(3) |
|
S |
0.90392 |
1.18504 |
-0.00161 |
-0.00410 |
-0.01223 |
0.00441 |
2.07544 |
2.077104(1) |
|
Cl |
2.52998 |
1.13504 |
0.00085 |
-0.03657 |
-0.01509 |
-0.00309 |
3.61113 |
3.61269(6) |
|
Recently calculated values dating back to 1995 |
||||||||
|
G3 theory |
Ref. f |
Ref. g |
Ref. h |
Ref. i |
Ref. j |
Ref. k |
Ref. l |
|
|
H |
0.7542 |
0.747 |
0.637 |
|||||
|
B |
0.204 |
0.2833 |
0.241 |
0.2038 |
0.282 |
0.260 |
0.279 |
0.2795 |
|
C |
1.193 |
1.2655 |
1.259 |
1.1925 |
1.220 |
1.210 |
||
|
N |
||||||||
|
O |
1.336 |
1.4540 |
1.432 |
1.3356 |
1.292 |
|||
|
F |
3.400 |
3.3980 |
3.395 |
3.3997 |
2.180 |
|||
|
Al |
0.390 |
0.433 |
0.3903 |
0.450 |
0.433 |
0.427 |
||
|
Si |
1.379 |
1.405 |
1.3790 |
1.372 |
||||
|
P |
0.711 |
0.714 |
0.7112 |
0.748 |
0.702 |
|||
|
S |
2.064 |
2.059 |
2.0641 |
1.996 |
||||
|
Cl |
3.608 |
3.623 |
3.6079 |
3.332 |
||||
a) For the largest atoms, P, S, and Cl, the bases were doubly augmented, i.e. the daug-ccpVnZ rather than the aug-ccpVnZ series was used.
b) Unless otherwise indicated, experimental values are those from CRC Handbook of Chemistry and Physics, 78th Edition (CRC Press, Boca Raton, FL, 1997).
c) M. Scheer, R. C. Bilodeau, and H K Haugen, Phys. Rev. Lett. 80, 2562 (1998).
d) M. Scheer, R.C. Bilodeau, J. Thogersen, and H.K. Haugen, Phys. Rev. A 57, 1493 (1998).
e) J. Thogersen, L.D. Steele, M. Scheer, C.A. Brodie, and H.K. Haugen, J. of Phys. B 29, 1323 (1996).
f) R. J. Gdanitz, J. Chem. Phys. 110, 706 (1999).
g) G. L. Gutsev, P. Jena, and R. J. Bartlett, Chem. Phys. Lett. 291, 547 (1998).
h) C. Guo-xin, P. P. Ong, and L. Ting, Chem. Phys. Lett. 290, 211 (1998).
i) W. P. Wijesundera and F. A. Parpia, Phys. Rev. A 57, 3462 (1998).
j) W. P. Wijesundera, Phys. Rev. A 55, 1785 (1997).
k) E. Eliav, Y. Ishikawa, P. Pyykkö, and U. Kaldor, Phys. Rev. A 56, 4532 (1997).
l) C. Froese Fischer, A. Ynnerman, and G. Gaigalas, Phys. Rev. A 51, 4611 (1995).