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 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 22.731400 0.931729 -0.275337 -0.098438 0.022864
2 2s 19.459600 0.074430 -0.169269 -0.069318 0.016391
3 2s 8.986100 0.001498 1.018751 0.426684 -0.101044
4 3s 27.936400 0.009843 -0.001341 -0.001204 0.000273
5 3s 6.627900 0.000199 0.082054 0.113142 -0.030640
6 3s 4.676500 -0.000228 -0.007982 -0.591312 0.167643
7 3s 3.162100 0.000055 0.003062 -0.621860 0.159930
8 4s 10.675500 -0.000431 0.063448 0.084353 -0.022705
9 4s 1.854600 -0.000019 -0.000370 -0.008255 -0.292090
10 4s 1.221000 0.000013 0.000236 0.002364 -0.531732
11 4s 0.839500 -0.000005 -0.000081 -0.000615 -0.295994
ORB.ENERGY,a.u. -183.272754 -21.422910 -2.873395 -0.220787
NORM 1.000000 1.000001 1.000001 1.000001
< R > 0.070116 0.325039 1.013030 3.778858
< R2 > 0.006598 0.124734 1.180624 16.500609
< 1/R > 21.533640 4.527618 1.370328 0.336131
< 1/R**2 > 933.738562 84.056541 11.258721 0.679624
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 33.388300 0.000991 0.000249
2 2p 13.424600 0.337047 0.073107
3 2p 6.986000 0.419748 0.475457
4 2p 3.069500 0.004328 -0.866201
5 3p 10.712500 0.294936 0.013483
6 3p 2.580300 -0.000789 -0.343747
7 3p 1.611600 0.000126 -0.025352
ORB.ENERGY,a.u. -17.791186 -1.795085
NORM 0.999999 1.000000
< R > 0.289587 1.093771
< R2 > 0.103139 1.405773
< 1/R > 4.438400 1.239882
< 1/R**2 > 27.117482 3.369354
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 10.475500 0.016004
2 3d 5.237000 0.172840
3 3d 3.184900 0.375781
4 3d 1.929000 0.424201
5 3d 1.195200 0.170623
ORB.ENERGY,a.u. -0.440655
NORM 1.000002
< R > 1.459748
< R2 > 2.737444
< 1/R > 0.907421
< 1/R**2 > 1.129239

Total Energy= -848.67786035 a.u.

Kinetic Energy= 848.40570370 a.u.

Potential Energy= -1697.08356404 a.u.

Virial Ratio = -2.00032079

***** TESTING *****

1.0 - <1s 1s> = -0.4971E-06

1.0 - <2s 2s> = -0.1326E-05

1.0 - <3s 3s> = -0.1099E-05

1.0 - <4s 4s> = -0.5761E-06

1.0 - <2p 2p> = 0.6014E-06

1.0 - <3p 3p> = 0.4877E-06

1.0 - <3d 3d> = -0.1672E-05

<1s 2s> = 0.1272E-05

<1s 3s> = 0.6241E-06

<2s 3s> = 0.9702E-07

<1s 4s> = 0.5202E-06

<2s 4s> = 0.9452E-06

<3s 4s> = -0.5274E-06

<2p 3p> = -0.8882E-07

RETURN