RETURN

(4s 2 ) 1 S       Z=19       K -

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 4s - electron
1 1s 19.101400 -0.934280 -0.273730 0.091600 -0.012500
2 1s 31.036700 -0.016310 -0.002100 -0.000020 0.000050
3 2s 16.700600 -0.061550 -0.144050 0.049410 -0.006550
4 2s 7.585000 -0.002570 0.968480 -0.343680 0.046380
5 3s 6.607860 0.000810 0.170480 -0.205650 0.032080
6 3s 3.993500 -0.000230 0.000400 0.467420 -0.076220
7 3s 2.638300 0.000220 0.007070 0.630290 -0.092340
8 4s 2.568240 -0.000090 -0.003320 0.095580 -0.007420
9 4s 0.352040 0.000000 0.000040 0.001160 0.392280
10 4s 1.265230 0.000000 0.000360 0.012260 0.243940
11 4s 0.704520 0.000000 -0.000150 -0.004140 0.565840
ORB.ENERGY,a.u. -133.413060 -14.369940 -1.628850 -0.010180
NORM 0.999990 0.999993 1.000001 1.000002
< R > 0.081466 0.386387 1.276736 7.443581
< R2 > 0.008913 0.176593 1.882239 69.721678
< 1/R > 18.547150 3.797689 1.075017 0.178141
< 1/R**2 > 693.253534 59.263013 6.816413 0.153876
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 8.652500 0.668280 -0.205930
2 2p 15.287200 0.040770 -0.012120
3 3p 6.912810 0.347640 -0.134770
4 3p 3.445000 0.013280 0.448120
5 3p 2.262130 -0.004560 0.483100
6 3p 1.668560 0.001420 0.188190
ORB.ENERGY,a.u. -11.399270 -0.834460
NORM 1.000014 0.999996
< R > 0.349434 1.436794
< R2 > 0.150806 2.439864
< 1/R > 3.697074 0.938999
< 1/R**2 > 18.926155 1.946648

Total Energy= -599.33542137 a.u.

Kinetic Energy= 599.16005639 a.u.

Potential Energy= -1198.49547776 a.u.

Virial Ratio = -2.00029268

***** TESTING *****

1.0 - <1s 1s> = 0.9657E-05

1.0 - <2s 2s> = 0.6773E-05

1.0 - <3s 3s> = -0.1351E-05

1.0 - <4s 4s> = -0.2192E-05

1.0 - <2p 2p> = -0.1398E-04

1.0 - <3p 3p> = 0.3640E-05

<1s 2s> = 0.5301E-08

<1s 3s> = 0.9674E-06

<2s 3s> = 0.1346E-05

<1s 4s> = 0.1630E-05

<2s 4s> = 0.4490E-05

<3s 4s> = 0.1513E-04

<2p 3p> = 0.1105E-04

RETURN