RETURN

(3p 1 ) 2 P       Z=15       P 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 15.179900 0.905560 -0.248610 0.073540
2 1s 24.123900 0.024170 -0.005350 0.002540
3 2s 5.487460 0.005380 1.004940 -0.341220
4 2s 13.757400 0.084870 -0.121350 0.042380
5 3s 2.639430 0.001920 -0.017720 0.505630
6 3s 1.841280 -0.000730 0.004940 0.665710
7 3s 4.151330 -0.002950 0.117910 -0.158750
ORB.ENERGY,a.u. -80.876260 -8.393470 -1.414600
NORM 0.999985 1.000006 0.999998
< R > 0.103792 0.514713 1.768845
< R2 > 0.014484 0.314596 3.581201
< 1/R > 14.574181 2.836365 0.758041
< 1/R**2 > 428.657795 33.150186 3.270404
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 6.250730 0.687550 -0.201800
2 2p 11.795600 0.050180 -0.013780
3 3p 2.020270 0.005380 0.667930
4 3p 1.502050 -0.000980 0.394260
5 3p 4.723850 0.335090 -0.104480
ORB.ENERGY,a.u. -6.278510 -1.090520
NORM 0.999981 0.999992
< R > 0.482922 1.983442
< R2 > 0.291165 4.542999
< 1/R > 2.708295 0.665290
< 1/R**2 > 10.297906 0.977661

Total Energy= -339.64165568 a.u.

Kinetic Energy= 339.63058834 a.u.

Potential Energy= -679.27224402 a.u.

Virial Ratio = -2.00003259

***** TESTING *****

1.0 - <1s 1s> = 0.1528E-04

1.0 - <2s 2s> = -0.5938E-05

1.0 - <3s 3s> = 0.1939E-05

1.0 - <2p 2p> = 0.1875E-04

1.0 - <3p 3p> = 0.7690E-05

<1s 2s> = 0.4973E-05

<1s 3s> = 0.3595E-05

<2s 3s> = -0.5027E-06

<2p 3p> = 0.4765E-05

RETURN