RETURN

(3d 1 4s 2 ) 2 D       Z=22       Ti +

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 35.002100 -0.016000 -0.001500 -0.000390 0.000220
2 1s 22.052100 -0.942970 0.290960 0.105320 -0.031350
3 2s 18.938200 -0.052580 0.151380 0.061210 -0.017940
4 2s 8.713130 -0.000300 -1.065170 -0.427480 0.126820
5 3s 7.650910 -0.000700 -0.067360 -0.223300 0.081420
6 3s 4.890300 0.000620 -0.017290 0.751580 -0.272120
7 3s 0.342090 -0.000010 0.000130 -0.000570 0.000970
8 4s 3.796190 -0.000240 0.003560 0.513620 -0.173310
9 4s 1.816980 0.000160 -0.002320 0.023910 0.544860
10 4s 1.222080 -0.000230 0.003360 -0.021100 0.567540
11 4s 1.006170 0.000140 -0.002050 0.011300 -0.015250
ORB.ENERGY,a.u. -183.786390 -21.971030 -3.376170 -0.511490
NORM 0.999993 1.000005 1.000005 0.999993
< R > 0.070119 0.325001 0.998726 3.123147
< R2 > 0.006599 0.124693 1.144497 11.043040
< 1/R > 21.532886 4.527784 1.390288 0.408900
< 1/R**2 > 933.648473 84.040015 11.590639 1.097948
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 17.000100 0.050790 -0.017100
2 2p 10.014000 0.696350 -0.247740
3 3p 8.312030 0.299940 -0.148790
4 3p 4.419640 0.013300 0.478430
5 3p 2.939000 -0.003700 0.606510
6 3p 1.913120 0.000820 0.042630
ORB.ENERGY,a.u. -18.333920 -2.275650
NORM 1.000005 0.999997
< R > 0.289555 1.070419
< R2 > 0.103094 1.340070
< 1/R > 4.438316 1.264602
< 1/R**2 > 27.112136 3.493888
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 10.060300 0.019150
2 3d 5.411780 0.158150
3 3d 3.330370 0.425030
4 3d 2.035310 0.416440
5 3d 1.461210 0.107530
ORB.ENERGY,a.u. -0.892660
NORM 1.000001
< R > 1.302267
< R2 > 2.111369
< 1/R > 0.986499
< 1/R**2 > 1.298912

Total Energy= -848.32011975 a.u.

Kinetic Energy= 848.05159438 a.u.

Potential Energy= -1696.37171413 a.u.

Virial Ratio = -2.00031664

***** TESTING *****

1.0 - <1s 1s> = 0.7169E-05

1.0 - <2s 2s> = -0.4819E-05

1.0 - <3s 3s> = -0.4884E-05

1.0 - <4s 4s> = 0.6776E-05

1.0 - <2p 2p> = -0.4707E-05

1.0 - <3p 3p> = 0.3298E-05

1.0 - <3d 3d> = -0.1227E-05

<1s 2s> = -0.1164E-05

<1s 3s> = 0.3479E-05

<2s 3s> = 0.3438E-06

<1s 4s> = 0.1173E-05

<2s 4s> = -0.1707E-05

<3s 4s> = -0.3145E-06

<2p 3p> = -0.1146E-05

RETURN