RETURN

(3p 2 ) 3 P       Z=15       P +

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 15.290300 0.902820 -0.244460 0.069670
2 1s 24.548600 0.020030 -0.005850 0.002080
3 2s 5.686980 0.004960 0.931480 -0.295980
4 2s 13.774000 0.093020 -0.127840 0.040780
5 3s 2.402720 0.000620 0.001600 0.600370
6 3s 1.627380 -0.000290 -0.000110 0.518970
7 3s 4.769410 -0.001820 0.187340 -0.126640
ORB.ENERGY,a.u. -80.381550 -7.915090 -1.034010
NORM 0.999993 1.000002 1.000001
< R > 0.103800 0.515294 1.847895
< R2 > 0.014487 0.315402 3.936223
< 1/R > 14.573739 2.833404 0.725140
< 1/R**2 > 428.622767 33.091811 2.971639
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 6.461990 0.662900 -0.177460
2 2p 12.317700 0.038980 -0.009710
3 3p 2.022370 0.009310 0.588760
4 3p 1.343710 -0.002240 0.483080
5 3p 4.842900 0.372050 -0.104390
ORB.ENERGY,a.u. -5.802620 -0.720030
NORM 1.000008 1.000006
< R > 0.483357 2.131839
< R2 > 0.291768 5.301065
< 1/R > 2.706624 0.618638
< 1/R**2 > 10.286701 0.843554

Total Energy= -340.34871637 a.u.

Kinetic Energy= 340.34203823 a.u.

Potential Energy= -680.69075460 a.u.

Virial Ratio = -2.00001962

***** TESTING *****

1.0 - <1s 1s> = 0.7372E-05

1.0 - <2s 2s> = -0.2277E-05

1.0 - <3s 3s> = -0.8964E-06

1.0 - <2p 2p> = -0.7544E-05

1.0 - <3p 3p> = -0.6283E-05

<1s 2s> = 0.7960E-05

<1s 3s> = 0.1263E-04

<2s 3s> = 0.1741E-05

<2p 3p> = 0.9702E-06

RETURN