RETURN

(3d 6 4s 2 ) 5 D       Z=25       Mn -

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 24.724800 -0.951140 -0.298850 -0.111510 -0.015530
2 1s 37.890800 -0.024280 -0.000990 0.000910 0.000230
3 2s 21.356400 -0.030910 -0.164130 -0.061070 -0.008090
4 2s 10.793500 -0.004400 0.938780 0.362710 0.049350
5 3s 9.867960 0.002640 0.224520 0.254910 0.040180
6 3s 5.798260 -0.001800 0.017080 -0.437960 -0.069990
7 3s 4.194590 0.001590 -0.002680 -0.610090 -0.103030
8 4s 3.690910 -0.000560 0.000700 -0.166150 -0.005070
9 4s 1.822240 0.000070 0.000080 -0.007720 0.294720
10 4s 0.960290 -0.000030 -0.000040 0.002140 0.552500
11 4s 0.477380 0.000010 0.000010 -0.000640 0.374560
ORB.ENERGY,a.u. -240.185440 -28.740300 -3.453070 -0.017550
NORM 0.999984 0.999976 0.999997 1.000009
< R > 0.061525 0.280643 0.865973 5.248296
< R2 > 0.005077 0.092898 0.865311 35.319502
< 1/R > 24.523838 5.256122 1.615075 0.259387
< 1/R**2 > 1210.260412 113.085847 15.759910 0.359145
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 9.627730 -0.859970 -0.338880
2 2p 16.387800 -0.142680 -0.041300
3 3p 6.149320 -0.025120 -0.235420
4 3p 5.400460 -0.006990 0.738590
5 3p 3.468640 0.007970 0.421530
6 3p 2.629550 -0.003760 0.191000
ORB.ENERGY,a.u. -24.447320 -2.130420
NORM 1.000000 1.000003
< R > 0.247513 0.922470
< R2 > 0.075173 1.004295
< 1/R > 5.176992 1.480038
< 1/R**2 > 36.743598 4.799175
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 3.599610 0.346910
2 3d 11.217000 0.026460
3 3d 5.695350 0.247810
4 3d 2.067890 0.432070
5 3d 1.081010 0.147440
ORB.ENERGY,a.u. -0.213460
NORM 0.999990
< R > 1.274647
< R2 > 2.200243
< 1/R > 1.082195
< 1/R**2 > 1.644978

Total Energy= -1150.23468905 a.u.

Kinetic Energy= 1149.70268067 a.u.

Potential Energy= -2299.93736972 a.u.

Virial Ratio = -2.00046274

***** TESTING *****

1.0 - <1s 1s> = 0.1629E-04

1.0 - <2s 2s> = 0.2358E-04

1.0 - <3s 3s> = 0.2822E-05

1.0 - <4s 4s> = -0.8875E-05

1.0 - <2p 2p> = -0.1571E-06

1.0 - <3p 3p> = -0.3320E-05

1.0 - <3d 3d> = 0.9964E-05

<1s 2s> = -0.1609E-05

<1s 3s> = 0.4592E-05

<2s 3s> = 0.1981E-04

<1s 4s> = 0.5285E-05

<2s 4s> = -0.2792E-05

<3s 4s> = -0.4077E-05

<2p 3p> = -0.1567E-04

RETURN