RETURN

(4d 8 5s 1 ) 4 F       Z=45       Rh 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 46.160900 0.863090 0.027820 -0.009040 0.002020 0.000270
2 1s 31.539000 0.155620 0.491000 -0.215890 0.090910 0.021100
3 2s 21.400500 -0.105280 -0.122880 -0.664650 0.283980 0.061260
4 2s 19.348700 0.092820 -1.059620 1.394430 -0.591710 -0.131250
5 3s 14.153100 -0.009200 -0.046840 -0.086480 -0.011020 -0.007060
6 3s 9.529130 0.003040 0.004130 -1.117890 0.670740 0.165150
7 4s 5.464270 -0.001000 -0.000770 -0.030950 -0.752760 -0.225280
8 4s 3.740910 0.000750 0.000620 0.010470 -0.427000 -0.077090
9 5s 2.671350 -0.000330 -0.000240 -0.003610 -0.013850 0.227880
10 5s 1.647800 0.000150 0.000110 0.001430 0.001650 0.551610
11 5s 1.019240 -0.000050 -0.000030 -0.000450 -0.000120 0.384490
ORB.ENERGY,a.u. -834.037980 -121.562710 -22.876950 -3.500260 -0.220400
NORM 1.000001 0.999994 1.000012 1.000002 0.999985
< R > 0.033844 0.146991 0.400318 1.016815 3.708545
< R2 > 0.001533 0.025403 0.183078 1.170295 15.949976
< 1/R > 44.481913 10.108998 3.578391 1.326587 0.339523
< 1/R**2 > 3971.449441 415.432514 78.405330 13.549662 0.785618
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 29.448200 -0.131940 0.031110 0.009780
2 2p 19.059100 -0.869630 0.463750 0.183670
3 3p 10.315200 -0.035340 -0.754270 -0.309380
4 3p 7.839100 0.019830 -0.370160 -0.263530
5 4p 5.565140 -0.004770 -0.011840 0.568000
6 4p 3.694860 0.002110 0.001860 0.559020
7 4p 2.402050 -0.000540 -0.000820 0.081290
ORB.ENERGY,a.u. -112.384590 -19.177020 -2.287820
NORM 0.999994 0.999998 0.999999
< R > 0.126020 0.393858 1.104226
< R2 > 0.019342 0.179900 1.397421
< 1/R > 10.076305 3.483673 1.209355
< 1/R**2 > 137.698025 25.776596 4.185276
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 15.670500 0.231570 -0.070780
2 3d 8.785480 0.780550 -0.236600
3 4d 5.419990 0.067310 0.252320
4 4d 3.329560 -0.011650 0.577060
5 4d 1.787830 0.002830 0.357450
ORB.ENERGY,a.u. -12.418520 -0.451260
NORM 0.999995 0.999993
< R > 0.368939 1.527285
< R2 > 0.162136 2.844673
< 1/R > 3.307174 0.879337
< 1/R**2 > 13.771778 1.460625

Total Energy= -4689.70016801 a.u.

Kinetic Energy= 4685.73499539 a.u.

Potential Energy= -9375.43516341 a.u.

Virial Ratio = -2.00084622

***** TESTING *****

1.0 - <1s 1s> = -0.1266E-05

1.0 - <2s 2s> = 0.5891E-05

1.0 - <3s 3s> = -0.1235E-04

1.0 - <4s 4s> = -0.1681E-05

1.0 - <5s 5s> = 0.1513E-04

1.0 - <2p 2p> = 0.5973E-05

1.0 - <3p 3p> = 0.1702E-05

1.0 - <4p 4p> = 0.7476E-06

1.0 - <3d 3d> = 0.5150E-05

1.0 - <4d 4d> = 0.6916E-05

<1s 2s> = 0.3341E-06

<1s 3s> = -0.5881E-05

<2s 3s> = 0.1411E-05

<1s 4s> = 0.2961E-05

<2s 4s> = -0.5653E-05

<3s 4s> = 0.4690E-05

<1s 5s> = 0.1304E-05

<2s 5s> = 0.6771E-05

<3s 5s> = -0.6995E-06

<4s 5s> = 0.2894E-05

<2p 3p> = -0.1410E-05

<2p 4p> = 0.4398E-05

<3p 4p> = -0.2219E-06

<3d 4d> = 0.4648E-06

RETURN