RETURN

(4d 7 5s 1 ) 5 F       Z=44       Ru 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 45.166800 0.859450 0.023110 -0.003500 -0.000180 -0.000370
2 1s 31.102900 0.158070 0.491700 -0.220840 -0.091070 0.022410
3 2s 20.482900 -0.088040 -0.445800 -0.369140 -0.170310 0.033010
4 2s 18.042400 0.078050 -0.748180 1.121040 0.486660 -0.107210
5 3s 13.498500 -0.010860 -0.025840 -0.146620 -0.024060 -0.001890
6 3s 9.199660 0.003630 -0.000770 -1.084150 -0.637550 0.167000
7 4s 5.246660 -0.001050 0.000800 -0.032580 0.752560 -0.244040
8 4s 3.578170 0.000700 -0.000510 0.011630 0.424480 -0.057950
9 5s 2.321160 -0.000290 0.000240 -0.004110 0.009820 0.345770
10 5s 1.431670 0.000170 -0.000150 0.002310 -0.002950 0.555730
11 5s 0.937060 -0.000070 0.000060 -0.000880 0.000230 0.247060
ORB.ENERGY,a.u. -795.513270 -115.158470 -21.412910 -3.255560 -0.221640
NORM 1.000015 0.999983 0.999997 0.999998 1.000001
< R > 0.034625 0.150598 0.411973 1.054789 3.738168
< R2 > 0.001604 0.026669 0.193954 1.259073 16.168984
< 1/R > 43.484006 9.865070 3.473682 1.275677 0.336854
< 1/R**2 > 3795.531236 395.667263 73.838467 12.472722 0.783248
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 28.842400 -0.131440 0.031340 0.009840
2 2p 18.590300 -0.870100 0.459270 0.178840
3 3p 10.091300 -0.035030 -0.723690 -0.296140
4 3p 7.622870 0.018930 -0.400590 -0.258090
5 4p 5.260100 -0.004770 -0.011040 0.589120
6 4p 3.512640 0.002580 0.002320 0.505240
7 4p 2.485830 -0.000830 -0.001070 0.101360
ORB.ENERGY,a.u. -106.238610 -17.847790 -2.099820
NORM 0.999983 1.000000 1.000009
< R > 0.129205 0.406172 1.150527
< R2 > 0.020338 0.191391 1.516652
< 1/R > 9.830477 3.377071 1.158149
< 1/R**2 > 131.105157 24.251540 3.833824
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 15.164200 0.235830 -0.069730
2 3d 8.468510 0.775570 -0.224490
3 4d 5.200000 0.072050 0.229870
4 4d 3.200000 -0.013610 0.576740
5 4d 1.700000 0.003260 0.377940
ORB.ENERGY,a.u. -11.341910 -0.411650
NORM 0.999995 0.999991
< R > 0.382523 1.627142
< R2 > 0.174609 3.233769
< 1/R > 3.195411 0.825134
< 1/R**2 > 12.878160 1.289316

Total Energy= -4445.13485146 a.u.

Kinetic Energy= 4441.42297644 a.u.

Potential Energy= -8886.55782789 a.u.

Virial Ratio = -2.00083574

***** TESTING *****

1.0 - <1s 1s> = -0.1528E-04

1.0 - <2s 2s> = 0.1676E-04

1.0 - <3s 3s> = 0.2977E-05

1.0 - <4s 4s> = 0.1779E-05

1.0 - <5s 5s> = -0.1162E-05

1.0 - <2p 2p> = 0.1747E-04

1.0 - <3p 3p> = 0.3355E-06

1.0 - <4p 4p> = -0.9362E-05

1.0 - <3d 3d> = 0.4768E-05

1.0 - <4d 4d> = 0.8704E-05

<1s 2s> = -0.3281E-05

<1s 3s> = 0.1032E-04

<2s 3s> = -0.1690E-04

<1s 4s> = -0.1852E-06

<2s 4s> = 0.4701E-05

<3s 4s> = 0.5958E-05

<1s 5s> = -0.4769E-05

<2s 5s> = -0.7354E-05

<3s 5s> = -0.1288E-05

<4s 5s> = 0.4095E-06

<2p 3p> = -0.3442E-05

<2p 4p> = -0.1005E-04

<3p 4p> = -0.3850E-05

<3d 4d> = 0.1162E-05

RETURN