63
Tabela 5.1. Energias HF totais (em hartree) para os estados excitados mais baixos de
alguns íons positivos.
Z Íon Configuração
GTFs
E(TOGBS)
(este trabalho)
E(UGBS)
a
E(UBS)
b
E(STFs)
c
21 Sc
+
(
3
F) [Ar]4s
0
3d
2
20s13p10d -759,5095138 -759,5083218 -759,5098454 -759,50974
21 Sc
+
(
1
S) [Ar]4s
2
20s13p -759,4611922 -759,4573952 -759,4619117 -759,46197
22 Ti
+
(
4
F) [Ar]4s
0
3d
3
20s13p10d -848,1864696 -848,1855365 -848,1868477 -848,18639
22 Ti
+
(
2
D) [Ar]4s
2
3d
1
20s13p10d -848,0708878 -848,0669332 -848,0717713 -848,05622
23 V
+
(
3
F) [Ar]4s
2
3d
2
20s13p10d -942,4974035 -942,4926963 -942,4982781 -942,49822
24 Cr
+
(
6
D) [Ar]4s
1
3d
4
20s13p10d -1043,09579 -1043,090019 -1043,096791 -1043,0963
24 Cr
+
(
4
F) [Ar]4s
2
3d
3
20s13p10d -1042,965841 -1042,960086 -1042,966808 -1042,8897
25 Mn
+
(
5
D) [Ar]4s
0
3d
6
21s13p10d -1149,520819 -1149,519994 -1149,521191 -1149,5205
25 Mn
+
(
5
D) [Ar]4s
2
3d
4
21s13p10d -1149,368488 -1149,365867 -1149,369015 -1149,3687
26 Fe
+
(
6
S) [Ar]4s
2
3d
5
20s13p10d -1262,1245 -1262,115524 -1262,125740 -1262,1252
27 Co
+
(
5
D) [Ar]4s
2
3d
6
20s13p10d -1381,007673 -1380,996535 -1381,009240 -1381,0089
28 Ni
+
(
4
F) [Ar]4s
2
3d
7
20s13p10d -1506,430634 -1506,416877 -1506,432421 -1506,4317
29 Cu
+
(
3
F) [Ar]4s
2
3d
8
20s13p10d -1638,477861 -1638,465296 -1638,47950 -1638,4791
33 As
+
(
1
D) [Ar]4s
2
3d
10
4p
2
22s15p11d -2233,837564 -2233,832467 -2233,838669 -2233,8390
33 As
+
(
1
S) [Ar]4s
2
3d
10
4p
2
22s15p11d -2233,766097 -2233,760818 -2233,767367 -2233,7677
34 Se
+
(
2
D) [Ar]4s
2
3d
10
4p
3
21s16p11d -2399,476301 -2399,472505 -2399,477083 -2399,4774
34 Se
+
(
2
P) [Ar]4s
2
3d
10
4p
3
21s16p11d -2399,423267 -2399,419492 -2399,424057 -2399,4245
35 Br
+
(
1
D) [Ar]4s
2
3d
10
4p
4
22s16p11d -2571,98641 -2571,98438 -2571,986866 -2571,9871
35 Br
+
(
1
S) [Ar]4s
2
3d
10
4p
4
22s16p11d -2571,900757 -2571,898635 -2571,901213 -2571,9014
40 Zr
+
(
4
F) [Kr]5s
0
4d
3
23s16p12d -3538,809558 -3538,805166 -3538,810476 -3538,7663
40 Zr
+
(
2
D) [Kr]5s
2
4d
1
23s16p12d -3538,718286 -3538,714256 -3538,719082 -3538,6948
41 Nb
+
(
5
F) [Kr]5s
1
4d
3
22s16p13d -3753,359131 -3753,350257 -3753,360731 -3753,3505
41 Nb
+
(
3
F) [Kr]5s
2
4d
2
22s16p13d -3753,214386 -3753,205415 -3753,216004 -3753,2028
42 Mo
+
(
6
D) [Kr]5s
1
4d
4
23s16p13d -3975,248532 -3975,244787 -3975,248993 -3975,2362
42 Mo
+
(
4
F) [Kr]5s
2
4d
3
23s16p13d -3975,058171 -3975,054539 -3975,058603 -3975,0459
43 Tc
+
(
5
D) [Kr]5s
0
4d
6
26s16p13d -4204,562671 -4204,561073 -4204,562529 -4204,5228
43 Tc
+
(
5
D) [Kr]5s
2
4d
4
26s16p13d -4204,323086 -4204,321272 -4204,321935 -4204,3129
44 Ru
+
(
6
D) [Kr]5s
1
4d
6
25s16p13d -4441,276905 -4441,275855 -4441,276450 -4441,26785
44 Ru
+
(
6
S) [Kr]5s
2
4d
5
25s16p13d -4441,129984 -4441,128889 -4441,129287 -4441,1216
45 Rh
+
(
5
F) [Kr]5s
1
4d
7
25s17p14d -4685,578349 -4685,576924 -4685,577199 -4685,5672
45 Rh
+
(
5
D) [Kr]5s
2
4d
6
25s17p14d -4685,355939 -4685,354548 -4685,354878 -4685,3450
46 Pd
+
(
4
F) [Kr]5s
1
4d
8
24s17p13d -4937,565206 -4937,563101 -4937,554091 -4937,5510
46 Pd
+
(
4
F) [Kr]5s
2
4d
7
24s17p13d -4937,285379 -4937,283197 -4937,284805 -4937,2737
47 Ag
+
(
3
D) [Kr]5s
1
4d
9
24s17p13d -5197,271092 -5197,268687 -5197,270260 -5197,2612
47 Ag+ (
3
F) [Kr]5s
2
4d
8
24s17p13d -5196,967909 -5196,965419 -5196,967181 -5196,9579
48 Cd
+
(
2
D) [Kr]5s
2
4d
9
25s16p14d -5464,488189 -5464,486332 -5464,486950 -5464,4767
a
Energias HF totais obtidas por Jorge e Barros (2002) com um conjunto de base de Gaussianas universal (UGBS)
b
Energias HF totais obtidas por Jorge e Barros (2002) com um UBS de STFs.
c
Energias HF totais obtidas por Clementi e Roetti (1974) usando conjunto de bases totalmente otimizadas de STFs.