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 1.

ROOTHAAN-HARTREE-FOCK WAVE FUNCTIONS:

Clementi E., Roetti C. // Atomic data and Nuclear data Tables v.14, 177-478 (1974)

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 52.296700 0.863300 0.019370 -0.007640 -0.001140 -0.000160
2 1s 36.205800 0.155260 0.501970 -0.223500 -0.102120 0.032590
3 2s 25.710700 -0.074020 0.085460 -0.544840 -0.245750 0.070020
4 2s 22.555700 0.059840 -1.267970 1.270930 0.575410 -0.171740
5 3s 15.583100 -0.008340 -0.052400 0.040210 0.122870 -0.052980
6 3s 11.470100 0.003980 0.011610 -1.217420 -0.850900 0.295180
7 4s 6.784640 -0.001140 -0.001820 -0.039270 0.742410 -0.325580
8 4s 4.844620 0.000770 0.001220 0.012310 0.472950 -0.116970
9 5s 3.167110 -0.000310 -0.000440 -0.003470 0.006780 0.483690
10 5s 2.070610 0.000200 0.000270 0.002000 -0.000750 0.523280
11 5s 1.420990 -0.000070 -0.000100 -0.000700 0.000350 0.140410
ORB.ENERGY,a.u. -1085.588540 -164.758230 -33.636480 -6.063250 -0.581720
NORM 1.000003 0.999999 1.000006 1.000004 1.000011
< R > 0.029816 0.128495 0.342004 0.821524 2.390242
< R2 > 0.001189 0.019398 0.133488 0.761332 6.507152
< 1/R > 50.473434 11.575211 4.209639 1.661825 0.532137
< 1/R**2 > 5111.626744 543.941707 108.528161 21.681382 2.237189
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron 5p - electron
1 2p 33.031500 0.135570 0.029060 -0.009270 -0.002420
2 2p 21.874600 0.865820 0.488540 -0.214810 -0.055490
3 3p 11.968800 0.042450 -0.688890 0.238400 0.050080
4 3p 10.261900 -0.027260 -0.422900 0.409980 0.128840
5 4p 6.894270 0.002220 -0.039550 -0.603420 -0.209610
6 4p 4.633260 -0.000750 0.009270 -0.600170 -0.138670
7 5p 2.794390 0.000160 -0.002890 -0.019760 0.401910
8 5p 1.761900 -0.000090 0.001850 0.003770 0.563360
9 5p 1.162480 0.000030 -0.000700 -0.001130 0.178540
ORB.ENERGY,a.u. -154.003350 -29.106370 -4.444790 -0.334670
NORM 1.000002 0.999998 1.000004 1.000003
< R > 0.109754 0.333318 0.867090 2.901224
< R2 > 0.014650 0.128662 0.855998 9.668059
< 1/R > 11.552325 4.123211 1.553742 0.433746
< 1/R**2 > 180.686918 35.890948 6.918908 0.576106
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 18.496200 -0.212160 -0.082970
2 3d 10.727300 -0.797640 -0.311790
3 4d 6.517690 -0.060930 0.421240
4 4d 4.090280 0.016600 0.595200
5 4d 2.531960 -0.004520 0.139790
ORB.ENERGY,a.u. -20.798400 -1.687950
NORM 0.999992 0.999992
< R > 0.304555 1.016360
< R2 > 0.109647 1.212188
< 1/R > 3.973539 1.295515
< 1/R**2 > 19.711305 3.058518

Total Energy= -6318.66296281 a.u.

Kinetic Energy= 6313.37565162 a.u.

Potential Energy= -12632.03861443 a.u.

Virial Ratio = -2.00083748

***** TESTING *****

1.0 - <1s 1s> = -0.3132E-05

1.0 - <2s 2s> = 0.1193E-05

1.0 - <3s 3s> = -0.6130E-05

1.0 - <4s 4s> = -0.3584E-05

1.0 - <5s 5s> = -0.1068E-04

1.0 - <2p 2p> = -0.1604E-05

1.0 - <3p 3p> = 0.1970E-05

1.0 - <4p 4p> = -0.4276E-05

1.0 - <5p 5p> = -0.3394E-05

1.0 - <3d 3d> = 0.8292E-05

1.0 - <4d 4d> = 0.7943E-05

<1s 2s> = -0.3810E-05

<1s 3s> = 0.5266E-05

<2s 3s> = 0.6528E-05

<1s 4s> = -0.1221E-04

<2s 4s> = 0.4765E-05

<3s 4s> = -0.7440E-06

<1s 5s> = 0.7820E-05

<2s 5s> = -0.1056E-04

<3s 5s> = -0.1774E-05

<4s 5s> = -0.2027E-05

<2p 3p> = 0.1961E-05

<2p 4p> = 0.3456E-05

<3p 4p> = 0.4907E-05

<2p 5p> = -0.7590E-05

<3p 5p> = 0.1353E-04

<4p 5p> = 0.2797E-05

<3d 4d> = -0.4371E-05

RETURN