RETURN

(3d 3 4s 2 ) 4 F       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 35.416200 -0.024200 -0.007870 -0.001640 -0.000440
2 1s 24.133600 -0.928790 -0.277450 -0.104710 -0.029600
3 2s 21.545200 -0.058010 -0.157670 -0.059730 -0.017550
4 2s 9.765580 -0.002220 1.015960 0.399590 0.117550
5 3s 9.349040 0.001550 0.103950 0.181370 -0.078830
6 3s 5.875590 -0.005530 0.060300 -0.116980 0.663310
7 3s 4.074950 0.001060 -0.010870 -0.897190 -0.539050
8 4s 2.995880 -0.000180 0.002330 -0.063740 0.179610
9 4s 1.633940 0.000050 -0.000630 0.004720 0.791590
10 4s 1.101150 -0.000020 0.000240 -0.001600 0.190380
11 4s 7.387680 0.003980 -0.024860 -0.107630 -0.462090
ORB.ENERGY,a.u. -221.147350 -27.027190 -4.042260 -0.554020
NORM 1.000006 1.000012 1.000002 1.000014
< R > 0.064150 0.294009 0.894607 2.891599
< R2 > 0.005521 0.101973 0.919378 9.497686
< 1/R > 23.526423 5.013655 1.559811 0.441388
< 1/R**2 > 1113.986938 102.957415 14.668529 1.272512
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 16.561900 0.095720 -0.036070
2 2p 10.804500 0.656730 -0.233780
3 3p 9.519620 0.282980 -0.161660
4 3p 5.315210 0.024010 0.395970
5 3p 3.432010 -0.005860 0.693970
6 3p 2.074120 0.001320 0.051230
ORB.ENERGY,a.u. -22.948040 -2.770940
NORM 0.999998 0.999995
< R > 0.260074 0.948862
< R2 > 0.083036 1.054818
< 1/R > 4.930714 1.432044
< 1/R**2 > 33.366549 4.476071
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 10.427900 0.029870
2 3d 5.489650 0.258620
3 3d 3.424190 0.417250
4 3d 2.177750 0.381470
5 3d 1.398270 0.040470
ORB.ENERGY,a.u. -1.101430
NORM 0.999990
< R > 1.110598
< R2 > 1.539355
< 1/R > 1.156877
< 1/R**2 > 1.781443

Total Energy= -1043.25448036 a.u.

Kinetic Energy= 1042.88985756 a.u.

Potential Energy= -2086.14433792 a.u.

Virial Ratio = -2.00034963

***** TESTING *****

1.0 - <1s 1s> = -0.5717E-05

1.0 - <2s 2s> = -0.1224E-04

1.0 - <3s 3s> = -0.1761E-05

1.0 - <4s 4s> = -0.1369E-04

1.0 - <2p 2p> = 0.2233E-05

1.0 - <3p 3p> = 0.5255E-05

1.0 - <3d 3d> = 0.1047E-04

<1s 2s> = -0.4254E-05

<1s 3s> = -0.2543E-05

<2s 3s> = -0.6840E-05

<1s 4s> = 0.4279E-05

<2s 4s> = 0.1413E-05

<3s 4s> = -0.1249E-04

<2p 3p> = -0.1759E-04

RETURN