RETURN

(3s 2 ) 1 S       Z=14       Si 2+

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 14.141200 0.904830 0.243180 -0.069800
2 1s 22.173200 0.025530 0.005820 -0.001840
3 2s 5.326390 0.004030 -0.898730 0.284570
4 2s 12.665500 0.085040 0.122950 -0.038830
5 3s 2.104500 0.000450 0.004120 -0.569660
6 3s 1.619580 -0.000260 -0.002140 -0.527110
7 3s 4.367830 -0.001070 -0.227420 0.131160
ORB.ENERGY,a.u. -69.621490 -6.945850 -1.181690
NORM 0.999982 1.000007 1.000015
< R > 0.111418 0.561814 1.986259
< R2 > 0.016697 0.375533 4.507316
< 1/R > 13.581771 2.595190 0.668877
< 1/R**2 > 372.399378 27.782933 2.501362
j S nl j (α j ,r) C j
nl j α j 2p- electron
1 2p 3.816900 0.650650
2 2p 6.583640 0.374940
3 2p 12.317400 0.025150
ORB.ENERGY,a.u. -3.522630
NORM 1.000008
< R > 0.534451
< R2 > 0.357844
< 1/R > 2.459118
< 1/R**2 > 8.535817

Total Energy= -287.99342640 a.u.

Kinetic Energy= 287.99849287 a.u.

Potential Energy= -575.99191927 a.u.

Virial Ratio = -1.99998241

***** TESTING *****

1.0 - <1s 1s> = 0.1780E-04

1.0 - <2s 2s> = -0.7227E-05

1.0 - <3s 3s> = -0.1503E-04

1.0 - <2p 2p> = -0.8454E-05

<1s 2s> = 0.1540E-04

<1s 3s> = 0.1070E-04

<2s 3s> = -0.1395E-05

RETURN