RETURN

(3s 2 ) 1 S       Z=16       S 4+

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 15.995000 0.917520 -0.258280 -0.088860
2 1s 24.703300 0.028910 -0.006070 -0.001760
3 2s 6.168960 0.004650 0.949200 0.356060
4 2s 14.365100 0.065670 -0.128170 -0.047280
5 3s 2.676100 0.001150 -0.005310 -0.774770
6 3s 2.250770 -0.000760 0.003030 -0.367700
7 3s 5.222150 -0.001800 0.179180 0.176930
ORB.ENERGY,a.u. -94.282780 -11.191240 -2.601700
NORM 0.999999 0.999997 0.999990
< R > 0.097124 0.473394 1.487353
< R2 > 0.012678 0.265476 2.513168
< 1/R > 15.569123 3.087479 0.912403
< 1/R**2 > 488.933232 39.227521 4.847825
j S nl j (α j ,r) C j
nl j α j 2p- electron
1 2p 4.843140 0.702830
2 2p 8.156230 0.323800
3 2p 15.584100 0.014350
ORB.ENERGY,a.u. -8.861480
NORM 0.999989
< R > 0.438873
< R2 > 0.239115
< 1/R > 2.964407
< 1/R**2 > 12.272236

Total Energy= -393.36818127 a.u.

Kinetic Energy= 393.37616106 a.u.

Potential Energy= -786.74434233 a.u.

Virial Ratio = -1.99997971

***** TESTING *****

1.0 - <1s 1s> = 0.1299E-05

1.0 - <2s 2s> = 0.3343E-05

1.0 - <3s 3s> = 0.1004E-04

1.0 - <2p 2p> = 0.1150E-04

<1s 2s> = -0.1733E-05

<1s 3s> = -0.1387E-05

<2s 3s> = 0.6758E-05

RETURN