RETURN

(3d 5 4s 2 ) 6 S       Z=26       Fe +

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 39.079000 0.026180 0.001970 0.000610 -0.000660
2 1s 25.599400 0.955170 -0.308270 -0.115000 -0.029550
3 2s 21.705700 0.023870 -0.169460 -0.070950 -0.022160
4 2s 10.886200 0.004860 1.047610 0.432690 0.124740
5 3s 9.401620 -0.005080 0.129550 0.305580 0.068180
6 3s 7.052310 0.004100 -0.003760 -0.353390 -0.053400
7 3s 4.712600 -0.001980 0.007620 -0.797350 -0.332770
8 4s 3.932680 0.000660 -0.001740 -0.168780 0.040320
9 4s 1.914110 -0.000160 0.000460 -0.001800 0.729930
10 4s 1.202970 0.000120 -0.000340 0.000680 0.357870
11 4s 0.831510 -0.000050 0.000140 -0.000210 -0.029880
ORB.ENERGY,a.u. -261.944020 -32.534910 -4.733730 -0.592550
NORM 0.999993 0.999987 0.999992 0.999992
< R > 0.059113 0.268450 0.811958 2.707969
< R2 > 0.004686 0.084975 0.758166 8.353373
< 1/R > 25.520545 5.498508 1.725010 0.470820
< 1/R**2 > 1310.390616 123.683526 18.007826 1.436573
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 17.174500 0.139020 -0.041480
2 2p 10.080500 0.867410 -0.352350
3 3p 7.421800 -0.000860 -0.069390
4 3p 5.607750 0.032940 0.569950
5 3p 3.618590 -0.014690 0.544790
6 3p 2.626110 0.005390 0.066260
ORB.ENERGY,a.u. -28.008150 -3.287480
NORM 1.000003 1.000001
< R > 0.236135 0.854281
< R2 > 0.068369 0.856295
< 1/R > 5.421679 1.595225
< 1/R**2 > 40.261322 5.547516
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 11.536900 0.030030
2 3d 6.246940 0.250070
3 3d 4.042170 0.381480
4 3d 2.552250 0.409340
5 3d 1.607880 0.060210
ORB.ENERGY,a.u. -1.273680
NORM 1.000001
< R > 0.980757
< R2 > 1.205595
< 1/R > 1.313664
< 1/R**2 > 2.297971

Total Energy= -1262.65541028 a.u.

Kinetic Energy= 1262.09550546 a.u.

Potential Energy= -2524.75091574 a.u.

Virial Ratio = -2.00044363

***** TESTING *****

1.0 - <1s 1s> = 0.6751E-05

1.0 - <2s 2s> = 0.1322E-04

1.0 - <3s 3s> = 0.8256E-05

1.0 - <4s 4s> = 0.8420E-05

1.0 - <2p 2p> = -0.2825E-05

1.0 - <3p 3p> = -0.6716E-06

1.0 - <3d 3d> = -0.5560E-06

<1s 2s> = -0.4272E-05

<1s 3s> = -0.1258E-05

<2s 3s> = -0.4311E-05

<1s 4s> = 0.4568E-05

<2s 4s> = -0.4033E-05

<3s 4s> = 0.9779E-05

<2p 3p> = 0.5235E-05

RETURN