RETURN

(3p 5 ) 2 P       Z=16       S -

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 15.784400 0.926730 -0.259280 -0.073780
2 1s 24.317300 0.034360 -0.007810 -0.001860
3 2s 6.728290 0.004850 0.800340 0.243980
4 2s 14.024200 0.048390 -0.135600 -0.040610
5 3s 2.557200 0.000250 0.005040 -0.697420
6 3s 1.484800 -0.000120 -0.000150 -0.437540
7 3s 5.681980 -0.001310 0.350780 0.170860
ORB.ENERGY,a.u. -91.675930 -8.675150 -0.579320
NORM 1.000009 1.000011 1.000000
< R > 0.097152 0.475884 1.776077
< R2 > 0.012687 0.268674 3.706276
< 1/R > 15.566486 3.072750 0.765093
< 1/R**2 > 488.810012 38.896539 3.348775
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 7.077440 0.651580 -0.151530
2 2p 12.998600 0.039160 -0.009270
3 3p 2.620590 0.013160 0.297420
4 3p 0.899750 0.000950 0.332970
5 3p 5.424950 0.376010 -0.104280
6 3p 1.657970 -0.002140 0.523580
ORB.ENERGY,a.u. -6.394960 -0.107390
NORM 1.000008 0.999985
< R > 0.441072 2.320924
< R2 > 0.242147 6.709261
< 1/R > 2.954418 0.594143
< 1/R**2 > 12.202106 0.801521

Total Energy= -397.54027560 a.u.

Kinetic Energy= 397.54145652 a.u.

Potential Energy= -795.08173212 a.u.

Virial Ratio = -1.99999703

***** TESTING *****

1.0 - <1s 1s> = -0.8608E-05

1.0 - <2s 2s> = -0.1104E-04

1.0 - <3s 3s> = -0.2463E-06

1.0 - <2p 2p> = -0.8246E-05

1.0 - <3p 3p> = 0.1488E-04

<1s 2s> = 0.2329E-05

<1s 3s> = -0.7343E-06

<2s 3s> = 0.8730E-05

<2p 3p> = 0.2707E-05

RETURN