RETURN

(3d 3 4s 2 ) 4 F       Z=23       V 0

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 23.057400 -0.949770 -0.291380 0.105660 -0.023840
2 1s 39.017500 -0.011800 0.000460 -0.000310 -0.000010
3 2s 19.853700 -0.048480 -0.156300 0.061210 -0.014360
4 2s 9.246710 -0.002330 1.052010 -0.414550 0.095880
5 3s 8.546320 0.001370 0.076700 -0.191750 0.047430
6 3s 5.117260 -0.001690 0.058580 0.456140 -0.088730
7 3s 4.222810 0.001650 -0.042480 0.423790 -0.164120
8 4s 3.670540 -0.000380 0.009320 0.340280 -0.050430
9 4s 1.761740 0.000050 -0.001050 0.011510 0.441600
10 4s 1.077000 -0.000040 0.000690 -0.005290 0.579800
11 4s 0.732150 0.000010 -0.000280 0.001950 0.087130
ORB.ENERGY,a.u. -201.502690 -23.874590 -3.183230 -0.230590
NORM 0.999994 1.000010 0.999985 1.000016
< R > 0.066999 0.308745 0.955545 3.626377
< R2 > 0.006023 0.112497 1.050867 15.232362
< 1/R > 22.529952 4.770598 1.456691 0.350650
< 1/R**2 > 1021.915199 93.246872 12.758290 0.738612
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 10.336100 0.720310 -0.255280
2 2p 17.458400 0.056570 -0.019000
3 3p 8.657220 0.267050 -0.142600
4 3p 4.790670 0.011070 0.470760
5 3p 3.059400 -0.001580 0.623230
6 3p 1.851880 0.000380 0.048150
ORB.ENERGY,a.u. -20.022440 -2.019270
NORM 0.999994 0.999990
< R > 0.274031 1.025148
< R2 > 0.092273 1.235589
< 1/R > 4.684803 1.325496
< 1/R**2 > 30.165716 3.848391
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 3.146860 0.377000
2 3d 10.052500 0.025120
3 3d 5.152130 0.237910
4 3d 2.011310 0.372700
5 3d 1.268810 0.144920
ORB.ENERGY,a.u. -0.509660
NORM 0.999993
< R > 1.323354
< R2 > 2.248969
< 1/R > 0.998464
< 1/R**2 > 1.361016

Total Energy= -943.20414537 a.u.

Kinetic Energy= 942.87717179 a.u.

Potential Energy= -1886.08131716 a.u.

Virial Ratio = -2.00034678

***** TESTING *****

1.0 - <1s 1s> = 0.5823E-05

1.0 - <2s 2s> = -0.9648E-05

1.0 - <3s 3s> = 0.1542E-04

1.0 - <4s 4s> = -0.1614E-04

1.0 - <2p 2p> = 0.6265E-05

1.0 - <3p 3p> = 0.9951E-05

1.0 - <3d 3d> = 0.7320E-05

<1s 2s> = -0.5760E-05

<1s 3s> = 0.4593E-05

<2s 3s> = -0.5859E-05

<1s 4s> = -0.3878E-05

<2s 4s> = -0.5331E-06

<3s 4s> = 0.4975E-06

<2p 3p> = -0.1072E-04

RETURN