RETURN

(5p 2 ) 3 P       Z=51       Sb +

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 52.249500 0.869760 -0.023400 -0.008700 0.002620 0.000300
2 1s 35.617500 0.149740 -0.507370 -0.227200 0.102090 0.034130
3 2s 25.750900 -0.067410 0.077210 -0.400090 0.197490 0.058820
4 2s 22.118600 0.052020 1.124680 1.142730 -0.538940 -0.169340
5 3s 14.804400 -0.009450 0.045470 0.011460 -0.115820 -0.056860
6 3s 11.427900 0.005300 -0.014010 -1.202510 0.856800 0.315830
7 4s 6.723820 -0.001260 0.001810 -0.036270 -0.790370 -0.366580
8 4s 4.728150 0.000840 -0.001180 0.011120 -0.431340 -0.090540
9 5s 3.072080 -0.000360 0.000460 -0.003490 -0.000660 0.565850
10 5s 2.005570 0.000270 -0.000340 0.002390 -0.001210 0.505080
11 5s 1.482430 -0.000120 0.000150 -0.001000 0.000370 0.053170
ORB.ENERGY,a.u. -1085.912230 -165.081430 -33.957140 -6.381760 -0.855810
NORM 1.000006 0.999996 0.999993 0.999995 1.000015
< R > 0.029816 0.128494 0.341986 0.821383 2.299509
< R2 > 0.001189 0.019398 0.133476 0.761032 5.971805
< 1/R > 50.473826 11.575187 4.209793 1.662029 0.551966
< 1/R**2 > 5111.699677 543.951179 108.534435 21.691711 2.439335
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron 5p - electron
1 2p 33.170400 -0.131900 0.028010 -0.008930 -0.002460
2 2p 21.909800 -0.868870 0.488710 -0.214610 -0.060850
3 3p 11.896200 -0.048580 -0.713080 0.238630 0.057370
4 3p 10.302000 0.033130 -0.394600 0.408200 0.136890
5 4p 6.903140 -0.003040 -0.046000 -0.597630 -0.221970
6 4p 4.650060 0.001280 0.014140 -0.601490 -0.164540
7 5p 3.145130 -0.000480 -0.006780 -0.019890 0.216330
8 5p 2.259940 0.000280 0.004400 -0.001440 0.500620
9 5p 1.542540 -0.000070 -0.001250 0.000410 0.410270
ORB.ENERGY,a.u. -154.326350 -29.426520 -4.762090 -0.596950
NORM 1.000004 0.999989 1.000017 0.999996
< R > 0.109754 0.333313 0.867340 2.706716
< R2 > 0.014650 0.128659 0.856533 8.303093
< 1/R > 11.552345 4.123238 1.553371 0.463506
< 1/R**2 > 180.687873 35.892012 6.915909 0.671876
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 18.548300 -0.210640 -0.082000
2 3d 10.732400 -0.798810 -0.314210
3 4d 6.606730 -0.060230 0.396070
4 4d 4.199080 0.014960 0.591490
5 4d 2.666500 -0.003860 0.167910
ORB.ENERGY,a.u. -21.119210 -2.005280
NORM 0.999997 1.000005
< R > 0.304574 1.014545
< R2 > 0.109643 1.206481
< 1/R > 3.973359 1.297046
< 1/R**2 > 19.712267 3.064420

Total Energy= -6318.35185218 a.u.

Kinetic Energy= 6313.04678701 a.u.

Potential Energy= -12631.39863919 a.u.

Virial Ratio = -2.00084033

***** TESTING *****

1.0 - <1s 1s> = -0.6158E-05

1.0 - <2s 2s> = 0.3769E-05

1.0 - <3s 3s> = 0.6741E-05

1.0 - <4s 4s> = 0.4614E-05

1.0 - <5s 5s> = -0.1485E-04

1.0 - <2p 2p> = -0.3577E-05

1.0 - <3p 3p> = 0.1127E-04

1.0 - <4p 4p> = -0.1745E-04

1.0 - <5p 5p> = 0.3842E-05

1.0 - <3d 3d> = 0.2925E-05

1.0 - <4d 4d> = -0.4595E-05

<1s 2s> = -0.1693E-05

<1s 3s> = 0.6974E-05

<2s 3s> = -0.3500E-06

<1s 4s> = 0.4492E-05

<2s 4s> = -0.1101E-05

<3s 4s> = -0.1454E-05

<1s 5s> = -0.5781E-05

<2s 5s> = -0.2903E-06

<3s 5s> = 0.5905E-05

<4s 5s> = -0.8751E-05

<2p 3p> = 0.2508E-05

<2p 4p> = -0.8871E-06

<3p 4p> = 0.6295E-05

<2p 5p> = 0.5351E-05

<3p 5p> = 0.4238E-05

<4p 5p> = -0.1694E-05

<3d 4d> = 0.4387E-05

RETURN