RETURN

(4d 7 5s 1 ) 5 F       Z=45       Rh +

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 46.161200 0.864150 0.030590 0.009810 -0.002240 0.000230
2 1s 31.266500 0.155770 0.492510 0.217370 -0.092250 0.028020
3 2s 21.122900 -0.133510 -0.231600 0.728180 -0.305300 0.079130
4 2s 19.269200 0.121720 -0.951440 -1.468570 0.617740 -0.170250
5 3s 14.621200 -0.011750 -0.050440 0.089210 0.008010 -0.010160
6 3s 9.544630 0.003470 0.002860 1.122930 -0.670850 0.215650
7 4s 5.411540 -0.001730 -0.000850 0.036320 0.786420 -0.312030
8 4s 3.712140 0.002020 0.001040 -0.019600 0.389670 -0.079440
9 5s 3.174910 -0.001360 -0.000650 0.010050 0.013200 0.071220
10 5s 2.235070 0.000530 0.000240 -0.003010 -0.002520 0.526970
11 5s 1.446370 -0.000120 -0.000050 0.000590 0.000400 0.523650
ORB.ENERGY,a.u. -834.492770 -122.023730 -23.336600 -3.944570 -0.527290
NORM 1.000004 0.999990 1.000007 0.999988 0.999995
< R > 0.033844 0.146990 0.400286 1.011350 3.043016
< R2 > 0.001533 0.025403 0.183048 1.156202 10.470925
< 1/R > 44.482093 10.109052 3.578742 1.333490 0.413006
< 1/R**2 > 3971.497713 415.456697 78.422478 13.697610 1.288604
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 29.471400 -0.131510 0.031030 0.009850
2 2p 19.060500 -0.870110 0.463810 0.185160
3 3p 10.304400 -0.035330 -0.759240 -0.313320
4 3p 7.831220 0.019930 -0.364640 -0.265400
5 4p 5.587050 -0.004890 -0.012760 0.563180
6 4p 3.731860 0.002210 0.002500 0.569250
7 4p 2.491440 -0.000590 -0.000990 0.073500
ORB.ENERGY,a.u. -112.844600 -19.636020 -2.719180
NORM 1.000001 0.999989 1.000006
< R > 0.126021 0.393822 1.094833
< R2 > 0.019342 0.179866 1.370314
< 1/R > 10.076364 3.483910 1.218690
< 1/R**2 > 137.699825 25.780028 4.247158
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 15.636700 -0.234270 -0.076070
2 3d 8.759860 -0.780250 -0.244430
3 4d 5.308270 -0.067650 0.269020
4 4d 3.457310 0.015400 0.526840
5 4d 2.052390 -0.003530 0.364330
ORB.ENERGY,a.u. -12.876180 -0.890580
NORM 1.000002 1.000006
< R > 0.368954 1.438289
< R2 > 0.162133 2.468625
< 1/R > 3.307075 0.920119
< 1/R**2 > 13.771310 1.580572

Total Energy= -4689.35227838 a.u.

Kinetic Energy= 4685.40712251 a.u.

Potential Energy= -9374.75940089 a.u.

Virial Ratio = -2.00084201

***** TESTING *****

1.0 - <1s 1s> = -0.4207E-05

1.0 - <2s 2s> = 0.9565E-05

1.0 - <3s 3s> = -0.7138E-05

1.0 - <4s 4s> = 0.1160E-04

1.0 - <5s 5s> = 0.4719E-05

1.0 - <2p 2p> = -0.1208E-05

1.0 - <3p 3p> = 0.1096E-04

1.0 - <4p 4p> = -0.6256E-05

1.0 - <3d 3d> = -0.1642E-05

1.0 - <4d 4d> = -0.5700E-05

<1s 2s> = 0.7157E-05

<1s 3s> = 0.8142E-05

<2s 3s> = 0.6382E-05

<1s 4s> = 0.3408E-05

<2s 4s> = 0.3275E-05

<3s 4s> = 0.6591E-05

<1s 5s> = 0.3038E-05

<2s 5s> = -0.4995E-05

<3s 5s> = 0.4409E-05

<4s 5s> = -0.7605E-06

<2p 3p> = 0.7423E-06

<2p 4p> = 0.3679E-05

<3p 4p> = 0.4905E-05

<3d 4d> = 0.9023E-05

RETURN