RETURN

(3p 4 ) 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 15.871000 0.852480 -0.216670 0.055530
2 1s 22.957300 0.022740 -0.014760 0.005220
3 2s 5.603450 0.005050 0.945900 -0.279240
4 2s 14.351700 0.147940 -0.143030 0.042540
5 3s 2.309740 0.000380 0.002970 0.672850
6 3s 1.325170 -0.000150 -0.000240 0.463340
7 3s 4.719100 -0.001720 0.163750 -0.104430
ORB.ENERGY,a.u. -79.692520 -7.232140 -0.436430
NORM 1.000012 0.999992 1.000010
< R > 0.103807 0.515687 2.001567
< R2 > 0.014489 0.315944 4.717373
< 1/R > 14.573650 2.831264 0.674702
< 1/R**2 > 428.580092 33.050909 2.560265
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 6.504430 0.649580 -0.136970
2 2p 12.079600 0.040980 -0.008780
3 3p 2.222800 0.012620 0.322800
4 3p 0.747010 0.000940 0.310120
5 3p 4.901770 0.381470 -0.091810
6 3p 1.367570 -0.003080 0.517370
ORB.ENERGY,a.u. -5.123420 -0.076940
NORM 0.999994 1.000000
< R > 0.483415 2.713652
< R2 > 0.291852 9.211941
< 1/R > 2.706281 0.506195
< 1/R**2 > 10.283719 0.578858

Total Energy= -340.70023396 a.u.

Kinetic Energy= 340.69734783 a.u.

Potential Energy= -681.39758179 a.u.

Virial Ratio = -2.00000847

***** TESTING *****

1.0 - <1s 1s> = -0.1161E-04

1.0 - <2s 2s> = 0.7649E-05

1.0 - <3s 3s> = -0.1006E-04

1.0 - <2p 2p> = 0.5821E-05

1.0 - <3p 3p> = 0.4498E-06

<1s 2s> = 0.6107E-05

<1s 3s> = 0.3043E-05

<2s 3s> = 0.7536E-05

<2p 3p> = 0.2904E-05

RETURN