RETURN

(4d 5 5s 2 ) 6 S       Z=44       Ru +

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 45.171700 0.859600 0.029490 0.009490 -0.002130 0.000370
2 1s 30.799000 0.159880 0.487850 0.213750 -0.090250 0.028310
3 2s 20.604000 -0.139200 -0.113390 0.854150 -0.360180 0.103930
4 2s 18.964900 0.127080 -1.063770 -1.581960 0.666580 -0.197800
5 3s 14.071600 -0.010570 -0.051060 0.091850 0.004130 -0.007430
6 3s 9.248880 0.003200 0.003540 1.113320 -0.658660 0.219340
7 4s 5.240080 -0.001260 -0.000890 0.035010 0.764540 -0.314230
8 4s 3.641090 0.001070 0.000800 -0.014820 0.413960 -0.100090
9 5s 2.607990 -0.000630 -0.000440 0.006590 0.001870 0.327470
10 5s 1.806310 0.000430 0.000290 -0.003940 0.000640 0.540660
11 5s 1.308400 -0.000160 -0.000100 0.001330 -0.000100 0.261630
ORB.ENERGY,a.u. -796.125860 -115.787270 -22.039410 -3.849990 -0.532740
NORM 1.000004 0.999985 1.000000 1.000011 0.999999
< R > 0.034624 0.150594 0.411911 1.042502 3.044665
< R2 > 0.001604 0.026667 0.193884 1.227011 10.470634
< 1/R > 43.483430 9.865191 3.474513 1.290885 0.413403
< 1/R**2 > 3795.459532 395.747682 73.915377 12.796569 1.303850
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 28.903500 -0.129950 0.031050 0.009790
2 2p 18.599200 -0.871610 0.459300 0.182390
3 3p 10.020700 -0.035230 -0.763100 -0.322460
4 3p 7.472540 0.019650 -0.363110 -0.245460
5 4p 5.301580 -0.005500 -0.007930 0.578340
6 4p 3.571680 0.002650 0.001350 0.559290
7 4p 2.372570 -0.000720 -0.000550 0.057120
ORB.ENERGY,a.u. -106.864450 -18.471950 -2.664130
NORM 1.000008 0.999995 1.000009
< R > 0.129208 0.406099 1.130411
< R2 > 0.020338 0.191318 1.458190
< 1/R > 9.830703 3.377637 1.177474
< 1/R**2 > 131.107899 24.259386 3.959527
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 15.402600 0.219800 -0.072230
2 3d 8.607090 0.778140 -0.248090
3 4d 5.460960 0.090910 0.156710
4 4d 3.648460 -0.019130 0.567590
5 4d 2.198140 0.003820 0.410130
ORB.ENERGY,a.u. -11.963060 -1.032610
NORM 1.000005 0.999990
< R > 0.382468 1.443811
< R2 > 0.174505 2.453072
< 1/R > 3.195703 0.906579
< 1/R**2 > 12.882230 1.522496

Total Energy= -4444.64265295 a.u.

Kinetic Energy= 4441.03173542 a.u.

Potential Energy= -8885.67438837 a.u.

Virial Ratio = -2.00081308

***** TESTING *****

1.0 - <1s 1s> = -0.4428E-05

1.0 - <2s 2s> = 0.1500E-04

1.0 - <3s 3s> = 0.2293E-07

1.0 - <4s 4s> = -0.1113E-04

1.0 - <5s 5s> = 0.7161E-06

1.0 - <2p 2p> = -0.8264E-05

1.0 - <3p 3p> = 0.4806E-05

1.0 - <4p 4p> = -0.9107E-05

1.0 - <3d 3d> = -0.4814E-05

1.0 - <4d 4d> = 0.1034E-04

<1s 2s> = -0.3439E-05

<1s 3s> = 0.9455E-05

<2s 3s> = -0.8680E-06

<1s 4s> = -0.3367E-06

<2s 4s> = -0.4377E-05

<3s 4s> = -0.2147E-05

<1s 5s> = 0.3850E-06

<2s 5s> = 0.5248E-05

<3s 5s> = -0.1146E-04

<4s 5s> = -0.6438E-05

<2p 3p> = -0.4709E-05

<2p 4p> = 0.2142E-05

<3p 4p> = -0.3321E-05

<3d 4d> = 0.2423E-05

RETURN