RETURN

(5p 4 ) 3 P       Z=53       I +

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 54.179300 0.882760 -0.027620 -0.009650 0.003590 0.000710
2 1s 36.075300 0.137570 -0.521470 -0.237290 0.108380 0.039070
3 2s 26.933400 -0.059110 0.236840 -0.260760 0.146330 0.047600
4 2s 22.512400 0.042200 0.995290 1.033020 -0.514170 -0.176930
5 3s 13.648500 -0.018710 0.057160 0.049000 -0.339060 -0.180290
6 3s 12.093000 0.015520 -0.037550 -1.251890 1.137430 0.487670
7 4s 7.459660 -0.002160 0.002800 -0.040650 -0.672150 -0.350890
8 4s 5.419510 0.001310 -0.001610 0.010820 -0.571680 -0.182890
9 5s 3.436750 -0.000500 0.000540 -0.002790 -0.010570 0.593990
10 5s 2.318430 0.000420 -0.000440 0.002140 0.002560 0.458970
11 5s 1.786410 -0.000190 0.000200 -0.000910 -0.001110 0.088310
ORB.ENERGY,a.u. -1177.537070 -181.300650 -38.283200 -7.590610 -1.121380
NORM 0.999987 1.000005 1.000006 0.999993 1.000007
< R > 0.028677 0.123313 0.326100 0.768916 2.036467
< R2 > 0.001100 0.017861 0.121330 0.666154 4.671090
< 1/R > 52.470192 12.064879 4.421493 1.782356 0.627652
< 1/R**2 > 5523.544826 590.726750 119.718799 25.071114 3.269624
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron 5p - electron
1 2p 34.386500 -0.132080 0.027100 -0.008870 -0.002730
2 2p 22.865200 -0.868200 0.495620 -0.224340 -0.070610
3 3p 12.555600 -0.072270 -0.357450 -0.098760 -0.063990
4 3p 11.654800 0.055950 -0.743300 0.761280 0.285960
5 4p 7.369100 -0.001440 -0.060430 -0.563870 -0.239660
6 4p 5.133610 0.000450 0.020240 -0.628550 -0.200210
7 5p 3.361100 -0.000010 -0.008890 -0.023770 0.326150
8 5p 2.470980 -0.000040 0.006310 0.002680 0.453870
9 5p 1.732010 0.000020 -0.001820 -0.000770 0.359780
ORB.ENERGY,a.u. -170.010880 -33.470480 -5.818450 -0.726350
NORM 0.999990 1.000003 1.000002 0.999998
< R > 0.105216 0.317004 0.805099 2.355552
< R2 > 0.013458 0.116333 0.736590 6.291101
< 1/R > 12.044858 4.337522 1.678332 0.538640
< 1/R**2 > 196.327681 39.649285 8.070342 0.938616
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 19.597700 -0.199370 -0.082000
2 3d 11.435600 -0.805120 -0.339910
3 4d 7.152650 -0.063960 0.389850
4 4d 4.690560 0.016570 0.608660
5 4d 3.036210 -0.004000 0.151930
ORB.ENERGY,a.u. -24.634800 -2.746310
NORM 0.999983 0.999986
< R > 0.287962 0.911915
< R2 > 0.097826 0.968346
< 1/R > 4.193961 1.440137
< 1/R**2 > 21.916037 3.746539

Total Energy= -6923.15072314 a.u.

Kinetic Energy= 6917.44864114 a.u.

Potential Energy= -13840.59936428 a.u.

Virial Ratio = -2.00082430

***** TESTING *****

1.0 - <1s 1s> = 0.1295E-04

1.0 - <2s 2s> = -0.4738E-05

1.0 - <3s 3s> = -0.6371E-05

1.0 - <4s 4s> = 0.7075E-05

1.0 - <5s 5s> = -0.7290E-05

1.0 - <2p 2p> = 0.9571E-05

1.0 - <3p 3p> = -0.2808E-05

1.0 - <4p 4p> = -0.1778E-05

1.0 - <5p 5p> = 0.1848E-05

1.0 - <3d 3d> = 0.1670E-04

1.0 - <4d 4d> = 0.1418E-04

<1s 2s> = -0.1783E-05

<1s 3s> = -0.4050E-06

<2s 3s> = -0.3066E-05

<1s 4s> = -0.7268E-05

<2s 4s> = 0.1482E-06

<3s 4s> = -0.5173E-05

<1s 5s> = -0.6579E-05

<2s 5s> = -0.3633E-05

<3s 5s> = 0.1628E-05

<4s 5s> = 0.7819E-05

<2p 3p> = 0.3914E-06

<2p 4p> = 0.3328E-05

<3p 4p> = 0.3483E-05

<2p 5p> = -0.4232E-05

<3p 5p> = -0.3184E-05

<4p 5p> = 0.1839E-04

<3d 4d> = 0.8558E-06

RETURN