RETURN

(3s 1 ) 2 S       Z=16       S 5+

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
1 1s 16.496400 0.894170 -0.242320 0.090910
2 1s 25.541500 0.018010 -0.008030 0.001230
3 2s 6.116930 0.003380 0.955950 -0.373040
4 2s 14.811000 0.105870 -0.139480 0.050850
5 3s 2.657780 0.000070 -0.000450 1.166570
6 3s 5.208610 -0.000790 0.164960 -0.209210
ORB.ENERGY,a.u. -95.063380 -11.912860 -3.210930
NORM 0.999999 0.999991 1.000000
< R > 0.097125 0.473567 1.429819
< R2 > 0.012679 0.265724 2.316577
< 1/R > 15.569198 3.086554 0.956791
< 1/R**2 > 488.913646 39.213235 5.402777
j S nl j (α j ,r) C j
nl j α j 2p- electron
1 2p 4.857000 0.694150
2 2p 8.001120 0.324040
3 2p 14.214100 0.022070
ORB.ENERGY,a.u. -9.601680
NORM 0.999997
< R > 0.437517
< R2 > 0.237458
< 1/R > 2.971408
< 1/R**2 > 12.321511

Total Energy= -390.77364945 a.u.

Kinetic Energy= 390.77407011 a.u.

Potential Energy= -781.54771957 a.u.

Virial Ratio = -1.99999892

***** TESTING *****

1.0 - <1s 1s> = 0.1055E-05

1.0 - <2s 2s> = 0.8837E-05

1.0 - <3s 3s> = -0.3856E-06

1.0 - <2p 2p> = 0.3064E-05

<1s 2s> = 0.6135E-05

<1s 3s> = -0.8530E-05

<2s 3s> = -0.1085E-04

RETURN