RETURN

(3d 2 4s 2 ) 3 F       Z=22       Ti 0

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 22.029600 -0.950150 -0.289720 0.105100 -0.023870
2 1s 37.113300 -0.012090 0.000550 -0.000940 -0.000040
3 2s 18.608200 -0.049280 -0.167520 0.061920 -0.015720
4 2s 9.397450 0.000580 0.930560 -0.355020 0.086070
5 3s 8.172800 -0.001400 0.249860 -0.266660 0.059850
6 3s 4.985090 0.001870 -0.023610 0.473460 -0.072720
7 3s 3.628020 -0.001870 0.032540 0.507030 -0.245230
8 4s 3.455610 0.000800 -0.013290 0.243810 0.026620
9 4s 1.587080 -0.000090 0.001590 0.015780 0.504080
10 4s 1.006520 0.000080 -0.001370 -0.010980 0.486700
11 4s 0.750640 -0.000040 0.000640 0.004870 0.101960
ORB.ENERGY,a.u. -183.272500 -21.422920 -2.873500 -0.220800
NORM 1.000005 0.999990 0.999992 0.999998
< R > 0.070117 0.325037 1.012969 3.779500
< R2 > 0.006598 0.124736 1.180470 16.510287
< 1/R > 21.533660 4.527577 1.370346 0.336061
< 1/R**2 > 933.728875 84.049299 11.253623 0.679147
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 9.749430 0.716140 -0.248060
2 2p 16.390800 0.063070 -0.021430
3 3p 8.159530 0.266240 -0.141490
4 3p 4.504820 0.010330 0.466770
5 3p 2.841110 -0.001260 0.643390
6 3p 1.514300 0.000220 0.030310
ORB.ENERGY,a.u. -17.791220 -1.795200
NORM 1.000007 0.999998
< R > 0.289593 1.093749
< R2 > 0.103143 1.405731
< 1/R > 4.438410 1.239912
< 1/R**2 > 27.114154 3.369914
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 2.179000 0.526780
2 3d 9.545750 0.025390
3 3d 4.817590 0.176390
4 3d 3.670720 0.213260
5 3d 1.231540 0.218190
ORB.ENERGY,a.u. -0.440710
NORM 1.000006
< R > 1.460065
< R2 > 2.740332
< 1/R > 0.907382
< 1/R**2 > 1.129150

Total Energy= -848.67965855 a.u.

Kinetic Energy= 848.40467823 a.u.

Potential Energy= -1697.08433678 a.u.

Virial Ratio = -2.00032411

***** TESTING *****

1.0 - <1s 1s> = -0.5151E-05

1.0 - <2s 2s> = 0.1008E-04

1.0 - <3s 3s> = 0.7569E-05

1.0 - <4s 4s> = 0.1982E-05

1.0 - <2p 2p> = -0.7307E-05

1.0 - <3p 3p> = 0.2377E-05

1.0 - <3d 3d> = -0.5921E-05

<1s 2s> = -0.7225E-05

<1s 3s> = 0.3241E-05

<2s 3s> = -0.9347E-05

<1s 4s> = -0.3286E-05

<2s 4s> = 0.4004E-05

<3s 4s> = 0.9721E-05

<2p 3p> = 0.7934E-05

RETURN