RETURN

(4p 6 ) 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
1 1s 38.083200 -0.845810 0.032880 0.011070 -0.003730
2 1s 26.027300 -0.173790 0.468920 0.194030 -0.065630
3 2s 18.172200 0.057480 -0.199950 0.213980 -0.093080
4 2s 15.152900 -0.042350 -0.988000 -0.881100 0.330700
5 3s 9.118750 0.011320 -0.037040 0.398150 -0.145210
6 3s 6.811630 -0.009620 0.016770 0.779120 -0.364640
7 4s 5.312100 0.004120 -0.004940 0.021870 0.008860
8 4s 3.785130 -0.001840 0.001820 0.005410 0.651040
9 4s 2.446180 0.000390 -0.000300 -0.000380 0.482600
ORB.ENERGY,a.u. -551.665100 -75.255520 -12.340650 -1.723450
NORM 1.000004 0.999983 1.000007 1.000003
< R > 0.041276 0.181741 0.518102 1.497917
< R2 > 0.002281 0.038879 0.307665 2.551532
< 1/R > 36.496077 8.161284 2.741316 0.876980
< 1/R**2 > 2675.118532 271.349511 45.932135 5.571002
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 24.579400 -0.127600 0.032670 0.008750
2 2p 15.311800 -0.874250 0.421380 0.129680
3 3p 8.277160 -0.034660 -0.640550 -0.220410
4 3p 5.756130 0.016340 -0.482410 -0.181140
5 4p 3.839560 -0.006750 -0.002990 0.352990
6 4p 2.691310 0.004500 -0.001990 0.482860
7 4p 1.875790 -0.001390 0.000430 0.307920
ORB.ENERGY,a.u. -68.112570 -9.695350 -1.009840
NORM 1.000013 0.999995 1.000020
< R > 0.156933 0.520714 1.725514
< R2 > 0.030068 0.316012 3.431820
< 1/R > 8.113191 2.629546 0.755461
< 1/R**2 > 89.541715 14.857012 1.591488
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 13.112900 0.154440
2 3d 7.382970 0.626620
3 3d 4.212000 0.317750
ORB.ENERGY,a.u. -4.937990
NORM 0.999986
< R > 0.522835
< R2 > 0.334498
< 1/R > 2.392812
< 1/R**2 > 7.373286

Total Energy= -2940.56376528 a.u.

Kinetic Energy= 2938.15607026 a.u.

Potential Energy= -5878.71983554 a.u.

Virial Ratio = -2.00081946

***** TESTING *****

1.0 - <1s 1s> = -0.3539E-05

1.0 - <2s 2s> = 0.1700E-04

1.0 - <3s 3s> = -0.7427E-05

1.0 - <4s 4s> = -0.2791E-05

1.0 - <2p 2p> = -0.1254E-04

1.0 - <3p 3p> = 0.4891E-05

1.0 - <4p 4p> = -0.1991E-04

1.0 - <3d 3d> = 0.1442E-04

<1s 2s> = -0.2534E-05

<1s 3s> = 0.5460E-05

<2s 3s> = 0.8713E-05

<1s 4s> = 0.1699E-05

<2s 4s> = -0.1598E-05

<3s 4s> = 0.1211E-05

<2p 3p> = -0.3369E-06

<2p 4p> = 0.4642E-05

<3p 4p> = -0.3570E-05

RETURN