RETURN

(3p 2 ) 3 P       Z=16       S 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 16.180100 0.913970 0.254900 0.079150
2 1s 25.796400 0.021030 0.004750 0.002000
3 2s 6.109280 0.004510 -0.957080 -0.333510
4 2s 14.504100 0.079040 0.129090 0.045480
5 3s 2.699610 0.000630 -0.002730 0.638490
6 3s 1.942160 -0.000310 0.000670 0.493760
7 3s 5.184710 -0.001720 -0.163810 -0.141960
ORB.ENERGY,a.u. -92.975760 -9.950990 -1.657820
NORM 1.000008 1.000001 1.000010
< R > 0.097143 0.475021 1.597677
< R2 > 0.012684 0.267554 2.925238
< 1/R > 15.567427 3.077510 0.845335
< 1/R**2 > 488.855257 38.995149 4.118395
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 6.983240 0.679040 -0.207500
2 2p 13.521400 0.035440 -0.010090
3 3p 2.336640 0.006210 0.625860
4 3p 1.683630 -0.000820 0.447130
5 3p 5.300670 0.355470 -0.120050
ORB.ENERGY,a.u. -7.625000 -1.270390
NORM 1.000012 1.000003
< R > 0.440599 1.768277
< R2 > 0.241513 3.619808
< 1/R > 2.956686 0.750197
< 1/R**2 > 12.219466 1.240421

Total Energy= -396.33451114 a.u.

Kinetic Energy= 396.32742798 a.u.

Potential Energy= -792.66193912 a.u.

Virial Ratio = -2.00001787

***** TESTING *****

1.0 - <1s 1s> = -0.7817E-05

1.0 - <2s 2s> = -0.5466E-06

1.0 - <3s 3s> = -0.9876E-05

1.0 - <2p 2p> = -0.1238E-04

1.0 - <3p 3p> = -0.2732E-05

<1s 2s> = -0.1268E-05

<1s 3s> = 0.5695E-05

<2s 3s> = -0.3262E-05

<2p 3p> = -0.3538E-05

RETURN