RETURN

(3d 5 4s 1 ) 7 S       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 38.068000 -0.020270 0.001120 0.000350 -0.000600
2 1s 24.913100 -0.947530 -0.299350 -0.109820 -0.028390
3 2s 21.376200 -0.041700 -0.162580 -0.065880 -0.020110
4 2s 10.241800 -0.000590 1.054990 0.425290 0.121240
5 3s 9.376200 -0.000400 0.088450 0.209940 0.051370
6 3s 5.802680 0.000830 0.030910 -0.481410 -0.081760
7 3s 4.197770 -0.000730 -0.015950 -0.573120 -0.315700
8 4s 3.804510 0.000300 0.005840 -0.176650 0.077740
9 4s 1.770310 -0.000050 -0.000510 -0.008680 0.724010
10 4s 1.129260 0.000040 0.000650 0.003740 0.357930
11 4s 0.797780 -0.000020 -0.000230 -0.001620 -0.032810
ORB.ENERGY,a.u. -240.828520 -29.401960 -4.106030 -0.544310
NORM 1.000003 0.999995 0.999986 1.000012
< R > 0.061528 0.280650 0.861258 2.901462
< R2 > 0.005077 0.092900 0.854810 9.588156
< 1/R > 24.523974 5.256065 1.623489 0.440288
< 1/R**2 > 1210.209618 113.069677 15.922634 1.268522
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 16.395700 0.144430 -0.043540
2 2p 9.574570 0.865490 -0.340310
3 3p 7.077100 -0.011920 -0.098810
4 3p 5.547400 0.042550 0.519280
5 3p 3.602580 -0.016720 0.535200
6 3p 2.629890 0.006010 0.156460
ORB.ENERGY,a.u. -25.105890 -2.770600
NORM 1.000010 0.999989
< R > 0.247532 0.912904
< R2 > 0.075181 0.980328
< 1/R > 5.176587 1.492758
< 1/R**2 > 36.739603 4.872308
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 11.083400 0.029420
2 3d 5.672140 0.269230
3 3d 3.693530 0.322630
4 3d 2.315860 0.424280
5 3d 1.438250 0.106640
ORB.ENERGY,a.u. -0.933220
NORM 0.999995
< R > 1.124349
< R2 > 1.616157
< 1/R > 1.169623
< 1/R**2 > 1.856410

Total Energy= -1150.13058064 a.u.

Kinetic Energy= 1149.62988210 a.u.

Potential Energy= -2299.76046273 a.u.

Virial Ratio = -2.00043553

***** TESTING *****

1.0 - <1s 1s> = -0.3297E-05

1.0 - <2s 2s> = 0.4593E-05

1.0 - <3s 3s> = 0.1385E-04

1.0 - <4s 4s> = -0.1163E-04

1.0 - <2p 2p> = -0.1045E-04

1.0 - <3p 3p> = 0.1140E-04

1.0 - <3d 3d> = 0.4892E-05

<1s 2s> = -0.2085E-05

<1s 3s> = -0.7516E-05

<2s 3s> = 0.8812E-05

<1s 4s> = -0.1201E-05

<2s 4s> = -0.2468E-05

<3s 4s> = -0.1484E-05

<2p 3p> = -0.6058E-05

RETURN