RETURN

(3d 5 4s 2 ) 6 S       Z=24       Cr -

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 23.952400 -0.932590 -0.277840 -0.105690 -0.014350
2 1s 35.324100 -0.028120 -0.009460 -0.000460 -0.000160
3 2s 21.584600 -0.047620 -0.154550 -0.052770 -0.007510
4 2s 10.059700 -0.005310 0.941730 0.350020 0.048860
5 3s 9.624500 0.003030 0.188880 0.244250 0.035730
6 3s 5.886460 -0.001180 0.026910 -0.289340 -0.039240
7 3s 4.082450 0.000800 -0.004260 -0.777670 -0.138170
8 4s 3.331250 -0.000250 0.001150 -0.139050 0.009920
9 4s 1.695150 0.000050 -0.000030 -0.005100 0.288100
10 4s 0.927860 -0.000020 0.000000 0.001580 0.535930
11 4s 0.462390 0.000010 0.000000 -0.000470 0.388250
ORB.ENERGY,a.u. -220.225710 -26.047360 -3.124370 -0.016340
NORM 0.999990 1.000023 0.999999 0.999999
< R > 0.064146 0.294033 0.912905 5.502277
< R2 > 0.005520 0.101999 0.961481 38.758583
< 1/R > 23.526940 5.013634 1.528777 0.246806
< 1/R**2 > 1114.064465 102.960323 14.088106 0.321329
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 10.438000 0.711070 -0.214300
2 2p 16.520200 0.097760 -0.047260
3 3p 9.215460 0.219690 -0.237180
4 3p 6.356200 0.019840 0.356710
5 3p 3.449940 0.001670 0.803420
6 3p 1.866640 -0.000230 0.068530
ORB.ENERGY,a.u. -21.977980 -1.890650
NORM 0.999988 1.000019
< R > 0.260082 0.978495
< R2 > 0.083060 1.129492
< 1/R > 4.931223 1.393356
< 1/R**2 > 33.374834 4.263578
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 1.843770 0.398640
2 3d 10.385900 0.027180
3 3d 5.328730 0.250190
4 3d 3.195560 0.391500
5 3d 1.018110 0.127280
ORB.ENERGY,a.u. -0.212910
NORM 1.000001
< R > 1.360450
< R2 > 2.482329
< 1/R > 1.007954
< 1/R**2 > 1.424532

Total Energy= -1043.75176751 a.u.

Kinetic Energy= 1043.30870499 a.u.

Potential Energy= -2087.06047250 a.u.

Virial Ratio = -2.00042467

***** TESTING *****

1.0 - <1s 1s> = 0.9971E-05

1.0 - <2s 2s> = -0.2299E-04

1.0 - <3s 3s> = 0.7691E-06

1.0 - <4s 4s> = 0.9604E-06

1.0 - <2p 2p> = 0.1225E-04

1.0 - <3p 3p> = -0.1932E-04

1.0 - <3d 3d> = -0.7882E-06

<1s 2s> = -0.1389E-04

<1s 3s> = -0.4578E-05

<2s 3s> = 0.5118E-05

<1s 4s> = -0.4437E-05

<2s 4s> = -0.4010E-05

<3s 4s> = -0.1733E-05

<2p 3p> = -0.5277E-05

RETURN