RETURN

(5p 3 ) 4 S       Z=51       Sb 0

F( r ) = Σ j   C j   S nl ( α j ,r) Y l,m ( r )

Table 2.

ROOTHAAN-HARTREE-FOCK WAVE FUNCTIONS:

Bunge C.F. et all, // Atomic Data and Nuclear Data Tables 53,113-162(1993)

Bunge C.F. at all //Phys. Rev. A46, 3691-3696(1992)

www.ccl.net/cca/data/atomic-RHF-wavefunctions/index.shtml

j S nl j (α j ,r) C j
nl j α j 1s - electron 2s - electron 3s - electron 4s - electron 5s - electron
1 1s 51.887700 -0.964330 0.312314 -0.137982 0.060711 -0.018852
2 2s 44.521300 -0.041502 0.235156 -0.123689 0.056632 -0.017743
3 2s 24.460000 0.001952 -0.992428 0.527160 -0.241679 0.075737
4 3s 64.387600 -0.004143 0.000160 -0.000461 0.000161 -0.000046
5 3s 16.010000 -0.000017 -0.280646 0.361794 -0.173010 0.052605
6 3s 11.134800 0.000222 0.256053 -1.690278 0.932230 -0.298252
7 4s 29.745900 -0.000889 -0.119544 0.130614 -0.070282 0.022826
8 4s 7.190300 0.000009 -0.003210 -0.016561 -0.626505 0.272024
9 4s 5.092000 -0.000009 0.000969 0.000808 -0.617304 0.195900
10 5s 13.619100 -0.000129 -0.117797 0.285046 -0.041765 -0.000107
11 5s 3.348900 0.000003 -0.000192 -0.000364 -0.015234 -0.393283
12 5s 2.232600 -0.000002 0.000092 0.000200 0.002101 -0.556743
13 5s 1.500100 0.000000 -0.000028 -0.000052 -0.000613 -0.209339
ORB.ENERGY,a.u. -1085.589032 -164.757946 -33.636206 -6.063172 -0.581765
NORM 1.000000 1.000002 0.999998 1.000000 0.999999
< R > 0.029816 0.128494 0.342003 0.821514 2.390152
< R2 > 0.001189 0.019398 0.133489 0.761323 6.506817
< 1/R > 50.473397 11.575334 4.209626 1.661857 0.532140
< 1/R**2 > 5112.280520 544.053178 108.518764 21.687327 2.237601
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron 5p - electron
1 2p 53.704700 0.061335 -0.000059 0.016559 -0.005130
2 2p 20.983600 0.744974 0.638631 -0.443368 0.123457
3 3p 44.853300 0.133912 -0.013587 0.053525 -0.016292
4 3p 12.832200 0.000023 -0.911119 0.703768 -0.196548
5 3p 9.365900 0.000314 -0.411288 0.168629 -0.045694
6 4p 36.942700 0.095844 -0.033699 0.069735 -0.020924
7 4p 6.553900 -0.000192 -0.004469 -0.667082 0.224069
8 4p 4.487000 0.000004 -0.000920 -0.508060 0.114248
9 5p 19.859200 0.007501 0.110887 -0.168885 0.050016
10 5p 2.884400 -0.000009 0.000082 -0.015231 -0.345604
11 5p 1.864000 0.000005 -0.000032 0.001432 -0.560641
12 5p 1.220500 -0.000001 0.000012 -0.000380 -0.239545
ORB.ENERGY,a.u. -154.003778 -29.106134 -4.444706 -0.334705
NORM 1.000000 1.000000 0.999999 1.000001
< R > 0.109749 0.333323 0.867076 2.901069
< R2 > 0.014649 0.128663 0.855985 9.667031
< 1/R > 11.552634 4.122926 1.553753 0.433786
< 1/R**2 > 180.707494 35.901868 6.922071 0.576438
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 18.754900 0.178452 0.009818
2 3d 11.725600 0.720283 -0.753495
3 3d 8.128800 0.234244 0.146216
4 4d 25.464700 -0.018179 0.008944
5 4d 14.973500 -0.066416 0.284152
6 4d 5.695400 0.001380 0.515789
7 4d 3.708200 0.000355 0.474863
8 4d 2.363600 -0.000101 0.089348
ORB.ENERGY,a.u. -20.798064 -1.687854
NORM 0.999997 0.999998
< R > 0.304567 1.016397
< R2 > 0.109643 1.212419
< 1/R > 3.973609 1.295653
< 1/R**2 > 19.719898 3.059997

Total Energy= -6318.66731139 a.u.

Kinetic Energy= 6313.48343638 a.u.

Potential Energy= -12632.15074778 a.u.

Virial Ratio = -2.00082108

***** TESTING *****

1.0 - <1s 1s> = -0.2629E-06

1.0 - <2s 2s> = -0.1756E-05

1.0 - <3s 3s> = 0.1933E-05

1.0 - <4s 4s> = 0.3854E-06

1.0 - <5s 5s> = 0.5496E-06

1.0 - <2p 2p> = 0.1937E-06

1.0 - <3p 3p> = 0.3578E-06

1.0 - <4p 4p> = 0.7341E-06

1.0 - <5p 5p> = -0.5305E-06

1.0 - <3d 3d> = 0.2587E-05

1.0 - <4d 4d> = 0.1514E-05

<1s 2s> = -0.8070E-07

<1s 3s> = -0.8135E-06

<2s 3s> = -0.6994E-06

<1s 4s> = 0.6368E-06

<2s 4s> = 0.2247E-06

<3s 4s> = -0.1892E-06

<1s 5s> = 0.7717E-06

<2s 5s> = 0.7353E-06

<3s 5s> = 0.1151E-06

<4s 5s> = -0.4363E-06

<2p 3p> = 0.2915E-06

<2p 4p> = 0.1325E-05

<3p 4p> = -0.1208E-05

<2p 5p> = -0.4515E-06

<3p 5p> = -0.3238E-06

<4p 5p> = 0.1066E-06

<3d 4d> = 0.3518E-06

RETURN