RETURN

(5s 1 ) 2 S       Z=37       Rb 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 38.058900 0.848190 0.031440 -0.009770 -0.003200 0.000660
2 1s 26.178900 0.169500 0.467420 -0.194610 -0.065910 0.013900
3 2s 17.875900 -0.053640 -0.215270 -0.246220 -0.105990 0.022620
4 2s 15.137600 0.039900 -0.969510 0.917350 0.344960 -0.073160
5 3s 9.327260 -0.006420 -0.031220 -0.370760 -0.135690 0.028020
6 3s 6.805480 0.003660 0.008880 -0.822440 -0.378690 0.083600
7 4s 3.914180 -0.001140 -0.001920 -0.020770 0.576800 -0.146180
8 4s 2.589770 0.000870 0.001410 0.007200 0.547750 -0.111340
9 5s 1.880430 -0.000430 -0.000650 -0.003020 0.024300 0.126530
10 5s 1.154680 0.000210 0.000310 0.001300 -0.000360 0.534760
11 5s 0.741530 -0.000080 -0.000110 -0.000440 0.000320 0.468200
ORB.ENERGY,a.u. -551.458870 -75.049740 -12.133540 -1.523590 -0.137850
NORM 1.000004 0.999994 1.000004 0.999994 0.999987
< R > 0.041277 0.181742 0.518092 1.499210 5.629251
< R2 > 0.002282 0.038879 0.307657 2.557208 36.122331
< 1/R > 36.495975 8.161373 2.741312 0.876269 0.217779
< 1/R**2 > 2675.088981 271.348604 45.927194 5.559822 0.280503
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 24.463500 -0.130890 0.033960 0.008990
2 2p 15.285700 -0.871750 0.420370 0.128970
3 3p 8.244570 -0.032110 -0.657990 -0.228160
4 3p 5.697390 0.013810 -0.467250 -0.168360
5 4p 3.643260 -0.004540 -0.000940 0.475210
6 4p 2.333470 0.002820 -0.002150 0.553020
7 4p 1.565700 -0.001000 0.000690 0.116140
ORB.ENERGY,a.u. -67.906400 -9.488070 -0.810130
NORM 0.999998 1.000007 0.999996
< R > 0.156930 0.520744 1.734841
< R2 > 0.030067 0.316042 3.477113
< 1/R > 8.113105 2.629402 0.752087
< 1/R**2 > 89.538416 14.855609 1.577502
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 12.298200 0.214960
2 3d 6.791960 0.646230
3 3d 4.053720 0.234140
ORB.ENERGY,a.u. -4.731940
NORM 1.000011
< R > 0.521393
< R2 > 0.331182
< 1/R > 2.393874
< 1/R**2 > 7.374494

Total Energy= -2940.70291973 a.u.

Kinetic Energy= 2938.24674978 a.u.

Potential Energy= -5878.94966951 a.u.

Virial Ratio = -2.00083593

***** TESTING *****

1.0 - <1s 1s> = -0.4111E-05

1.0 - <2s 2s> = 0.5622E-05

1.0 - <3s 3s> = -0.3771E-05

1.0 - <4s 4s> = 0.6143E-05

1.0 - <5s 5s> = 0.1276E-04

1.0 - <2p 2p> = 0.2042E-05

1.0 - <3p 3p> = -0.6961E-05

1.0 - <4p 4p> = 0.3699E-05

1.0 - <3d 3d> = -0.1130E-04

<1s 2s> = -0.5560E-05

<1s 3s> = 0.6937E-05

<2s 3s> = -0.6297E-06

<1s 4s> = 0.5182E-05

<2s 4s> = 0.1687E-05

<3s 4s> = 0.1858E-05

<1s 5s> = -0.5907E-05

<2s 5s> = 0.5314E-05

<3s 5s> = 0.3482E-05

<4s 5s> = -0.1523E-05

<2p 3p> = 0.4520E-05

<2p 4p> = -0.9101E-05

<3p 4p> = -0.3690E-05

RETURN