RETURN

(3p 1 ) 2 P       Z=16       S 3+

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 16.082000 0.913970 -0.255100 0.081630
2 1s 25.377900 0.025850 -0.006140 0.003080
3 2s 5.946030 0.005710 1.014620 -0.374350
4 2s 14.592900 0.072820 -0.125190 0.047650
5 3s 2.976780 0.002380 -0.014580 0.498250
6 3s 2.186960 -0.000980 0.004460 0.692150
7 3s 4.630050 -0.003440 0.109700 -0.180960
ORB.ENERGY,a.u. -93.593310 -10.540390 -2.112650
NORM 0.999996 1.000010 1.000000
< R > 0.097133 0.474334 1.540128
< R2 > 0.012681 0.266675 2.704683
< 1/R > 15.567991 3.081825 0.878543
< 1/R**2 > 488.907182 39.096446 4.472714
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 6.712400 0.704770 -0.231760
2 2p 12.565900 0.051580 -0.015820
3 3p 2.313480 0.001640 0.750440
4 3p 1.829800 0.000910 0.318860
5 3p 5.161660 0.311830 -0.115740
ORB.ENERGY,a.u. -8.212350 -1.716720
NORM 1.000006 0.999999
< R > 0.439993 1.674092
< R2 > 0.240734 3.224774
< 1/R > 2.959639 0.794359
< 1/R**2 > 12.239965 1.391719

Total Energy= -395.07674618 a.u.

Kinetic Energy= 395.07123946 a.u.

Potential Energy= -790.14798564 a.u.

Virial Ratio = -2.00001394

***** TESTING *****

1.0 - <1s 1s> = 0.3873E-05

1.0 - <2s 2s> = -0.1004E-04

1.0 - <3s 3s> = 0.1046E-06

1.0 - <2p 2p> = -0.6070E-05

1.0 - <3p 3p> = 0.1220E-05

<1s 2s> = -0.2040E-05

<1s 3s> = -0.1889E-05

<2s 3s> = 0.7550E-05

<2p 3p> = -0.1256E-06

RETURN