RETURN

(3d 5 4s 2 ) 6 S       Z=25       Mn 0

F( r ) = Σ j   C j   S nl ( α j ,r) Y l,m ( r )

Table 2.

ROOTHAAN-HARTREE-FOCK WAVE FUNCTIONS:

Bunge C.F. et all, // Atomic Data and Nuclear Data Tables 53,113-162(1993)

Bunge C.F. at all //Phys. Rev. A46, 3691-3696(1992)

www.ccl.net/cca/data/atomic-RHF-wavefunctions/index.shtml

j S nl j (α j ,r) C j
nl j α j 1s - electron 2s - electron 3s - electron 4s - electron
1 1s 25.699800 0.940989 -0.283798 0.104332 0.022617
2 2s 21.856700 0.064731 -0.187870 0.079962 0.017628
3 2s 10.752400 0.000286 0.993354 -0.430390 -0.094991
4 3s 31.609500 0.008989 -0.000781 0.000892 0.000191
5 3s 7.953300 -0.000098 0.100053 -0.116416 -0.031656
6 3s 5.479200 -0.000071 -0.007203 0.619299 0.167891
7 3s 3.680900 0.000007 0.003047 0.596542 0.138100
8 4s 12.627300 0.000257 0.096877 -0.102035 -0.024434
9 4s 2.170100 -0.000006 -0.000357 0.008247 -0.272491
10 4s 1.388400 0.000004 0.000212 -0.002062 -0.538366
11 4s 0.920400 -0.000001 -0.000071 0.000527 -0.315216
ORB.ENERGY,a.u. -240.533986 -29.109469 -3.816640 -0.247867
NORM 1.000000 1.000001 0.999999 1.000001
< R > 0.061527 0.280661 0.860445 3.381920
< R2 > 0.005077 0.092907 0.852852 13.308381
< 1/R > 24.523977 5.256010 1.624908 0.376551
< 1/R**2 > 1210.253930 113.083591 15.952693 0.845314
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 39.763600 0.000680 0.000175
2 2p 15.579400 0.329684 0.070131
3 2p 8.272600 0.425128 0.510669
4 2p 3.914400 0.005727 -0.801936
5 3p 12.588400 0.292622 0.015885
6 3p 3.224300 -0.000552 -0.422222
7 3p 2.105900 0.000178 -0.044967
ORB.ENERGY,a.u. -24.812585 -2.479526
NORM 1.000001 1.000001
< R > 0.247531 0.913716
< R2 > 0.075182 0.982774
< 1/R > 5.176576 1.491988
< 1/R**2 > 36.746136 4.869769
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 12.110300 0.018122
2 3d 6.228500 0.214643
3 3d 3.764500 0.417697
4 3d 2.277800 0.384751
5 3d 1.427300 0.120919
ORB.ENERGY,a.u. -0.638843
NORM 1.000000
< R > 1.130052
< R2 > 1.640618
< 1/R > 1.167040
< 1/R**2 > 1.850663

Total Energy= -1150.34481134 a.u.

Kinetic Energy= 1149.86672997 a.u.

Potential Energy= -2300.21154130 a.u.

Virial Ratio = -2.00041577

***** TESTING *****

1.0 - <1s 1s> = 0.4318E-07

1.0 - <2s 2s> = -0.1165E-05

1.0 - <3s 3s> = 0.5260E-06

1.0 - <4s 4s> = -0.7902E-06

1.0 - <2p 2p> = -0.6700E-06

1.0 - <3p 3p> = -0.9643E-06

1.0 - <3d 3d> = 0.2135E-06

<1s 2s> = -0.1051E-05

<1s 3s> = -0.5860E-06

<2s 3s> = 0.1154E-05

<1s 4s> = -0.1390E-06

<2s 4s> = -0.3893E-06

<3s 4s> = -0.2202E-06

<2p 3p> = -0.1144E-05

RETURN