RETURN

(3d 5 4s 1 ) 7 S       Z=23       V -

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 36.504600 -0.018250 -0.000720 -0.000710 0.000140
2 1s 22.927300 -0.947400 -0.291490 -0.103350 -0.012560
3 2s 19.933400 -0.043090 -0.153600 -0.062250 -0.006620
4 2s 9.189590 -0.003580 1.066530 0.424660 0.048380
5 3s 8.060010 0.002680 0.068890 0.213350 0.035280
6 3s 5.229900 -0.002680 0.021640 -0.517360 -0.090950
7 3s 3.954100 0.002190 -0.009510 -0.459480 -0.040620
8 4s 3.483250 -0.000640 0.003030 -0.280770 -0.039350
9 4s 1.697040 0.000060 -0.000150 -0.009300 0.250530
10 4s 0.819530 -0.000020 0.000100 0.002330 0.551020
11 4s 0.354970 0.000010 0.000020 0.000320 0.479450
ORB.ENERGY,a.u. -201.077650 -23.417140 -2.731460 -0.006040
NORM 1.000004 0.999994 1.000008 1.000009
< R > 0.066998 0.308714 0.966347 7.230765
< R2 > 0.006023 0.112478 1.077971 70.267029
< 1/R > 22.530786 4.771093 1.441335 0.199160
< 1/R**2 > 1021.963800 93.274022 12.496979 0.211774
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 16.823400 0.064920 -0.022170
2 2p 10.666200 0.655260 -0.226800
3 3p 9.045100 0.322590 -0.155720
4 3p 4.767000 0.021160 0.455290
5 3p 3.067940 -0.006310 0.592840
6 3p 1.919120 0.001830 0.092700
ORB.ENERGY,a.u. -19.570820 -1.589680
NORM 0.999999 0.999999
< R > 0.273982 1.043750
< R2 > 0.092245 1.288144
< 1/R > 4.685750 1.305752
< 1/R**2 > 30.175363 3.747172
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 10.134200 0.022290
2 3d 4.824090 0.249870
3 3d 1.752190 0.388800
4 3d 2.855570 0.291770
5 3d 0.805880 0.314370
ORB.ENERGY,a.u. -0.040600
NORM 0.999999
< R > 1.869479
< R2 > 5.187616
< 1/R > 0.809459
< 1/R**2 > 0.985360

Total Energy= -943.12839075 a.u.

Kinetic Energy= 942.77479568 a.u.

Potential Energy= -1885.90318643 a.u.

Virial Ratio = -2.00037506

***** TESTING *****

1.0 - <1s 1s> = -0.4380E-05

1.0 - <2s 2s> = 0.5653E-05

1.0 - <3s 3s> = -0.7795E-05

1.0 - <4s 4s> = -0.8740E-05

1.0 - <2p 2p> = 0.1247E-05

1.0 - <3p 3p> = 0.5676E-06

1.0 - <3d 3d> = 0.9867E-06

<1s 2s> = 0.1089E-04

<1s 3s> = 0.5600E-05

<2s 3s> = -0.5025E-05

<1s 4s> = 0.4080E-05

<2s 4s> = -0.4706E-05

<3s 4s> = 0.1133E-04

<2p 3p> = 0.6524E-06

RETURN