RETURN

(5s 2 ) 1 S       Z=37       Rb -

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 38.086200 0.843030 0.026770 -0.008030 0.002570 0.000430
2 1s 26.533800 0.173420 0.465990 -0.193700 0.065670 0.009850
3 2s 17.719000 -0.053910 -0.165960 -0.312720 0.131200 0.020650
4 2s 15.244600 0.041340 -1.010830 0.981080 -0.369280 -0.056840
5 3s 9.313230 -0.005730 -0.032580 -0.383780 0.141190 0.021480
6 3s 6.768400 0.003150 0.009170 -0.812100 0.374440 0.058730
7 4s 3.886100 -0.000800 -0.001640 -0.015820 -0.607070 -0.110650
8 4s 2.524970 0.000470 0.000950 0.003430 -0.533010 -0.069710
9 5s 1.518970 -0.000190 -0.000360 -0.001180 -0.009700 0.234790
10 5s 0.937510 0.000120 0.000220 0.000650 0.001210 0.358630
11 5s 0.562920 -0.000040 -0.000080 -0.000220 -0.000160 0.585720
ORB.ENERGY,a.u. -551.339860 -74.928050 -12.011540 -1.400810 -0.005430
NORM 0.999990 0.999998 1.000015 1.000002 0.999991
< R > 0.041276 0.181742 0.518100 1.498982 7.341441
< R2 > 0.002282 0.038879 0.307661 2.556166 63.360500
< 1/R > 36.495649 8.161443 2.741390 0.876402 0.170782
< 1/R**2 > 2675.078759 271.335609 45.932398 5.560689 0.152339
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 24.496700 -0.130560 0.034330 0.008980
2 2p 15.279700 -0.872690 0.419620 0.128980
3 3p 8.153570 -0.030660 -0.701630 -0.246510
4 3p 5.544480 0.012910 -0.427610 -0.147440
5 4p 3.535620 -0.004070 0.005310 0.540150
6 4p 2.189360 0.002230 -0.004200 0.549910
7 4p 1.353160 -0.000740 0.001290 0.052600
ORB.ENERGY,a.u. -67.785000 -9.366090 -0.687320
NORM 0.999989 1.000007 1.000011
< R > 0.156924 0.520742 1.735748
< R2 > 0.030065 0.316044 3.482056
< 1/R > 8.113197 2.629327 0.751848
< 1/R**2 > 89.543032 14.855212 1.576504
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 11.836400 0.254350
2 3d 6.421760 0.676720
3 3d 3.739110 0.164640
ORB.ENERGY,a.u. -4.609150
NORM 1.000016
< R > 0.521427
< R2 > 0.331251
< 1/R > 2.393530
< 1/R**2 > 7.369005

Total Energy= -2940.67443906 a.u.

Kinetic Energy= 2938.16112995 a.u.

Potential Energy= -5878.83556901 a.u.

Virial Ratio = -2.00085540

***** TESTING *****

1.0 - <1s 1s> = 0.9747E-05

1.0 - <2s 2s> = 0.2066E-05

1.0 - <3s 3s> = -0.1476E-04

1.0 - <4s 4s> = -0.2375E-05

1.0 - <5s 5s> = 0.9109E-05

1.0 - <2p 2p> = 0.1137E-04

1.0 - <3p 3p> = -0.6568E-05

1.0 - <4p 4p> = -0.1071E-04

1.0 - <3d 3d> = -0.1640E-04

<1s 2s> = -0.5192E-05

<1s 3s> = -0.1090E-04

<2s 3s> = 0.2969E-05

<1s 4s> = -0.6627E-05

<2s 4s> = -0.8125E-05

<3s 4s> = 0.1375E-05

<1s 5s> = 0.8595E-05

<2s 5s> = -0.6040E-05

<3s 5s> = 0.3416E-06

<4s 5s> = 0.1094E-04

<2p 3p> = -0.1722E-04

<2p 4p> = 0.2900E-05

<3p 4p> = 0.2828E-05

RETURN