RETURN

(4d 2 5s 2 ) 3 F       Z=40       Zr 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 5s - electron
1 1s 41.109800 0.852540 -0.028510 -0.008650 0.002700 0.000450
2 1s 28.343200 0.165010 -0.475780 -0.203250 0.077730 0.021060
3 2s 19.090900 -0.068750 0.178700 -0.395970 0.178700 0.044490
4 2s 16.707500 0.055760 1.003790 1.092370 -0.455590 -0.117750
5 3s 10.923900 -0.007320 0.036870 -0.229350 0.073110 0.014210
6 3s 7.869930 0.003610 -0.008280 -0.969700 0.521740 0.150920
7 4s 4.492760 -0.001050 0.001590 -0.025880 -0.672530 -0.236650
8 4s 3.093330 0.000710 -0.001060 0.008470 -0.482770 -0.097270
9 5s 1.965890 -0.000300 0.000410 -0.002800 -0.007710 0.406300
10 5s 1.240930 0.000200 -0.000270 0.001700 0.001000 0.558010
11 5s 0.843340 -0.000080 0.000110 -0.000660 -0.000250 0.175120
ORB.ENERGY,a.u. -650.706780 -91.377720 -16.055120 -2.418640 -0.207020
NORM 0.999994 1.000005 1.000006 0.999996 1.000015
< R > 0.038137 0.166965 0.466559 1.245661 4.093307
< R2 > 0.001947 0.032799 0.249092 1.754827 19.194626
< 1/R > 39.489771 8.890852 3.054849 1.067237 0.306404
< 1/R**2 > 3131.218642 321.750759 57.094424 8.537220 0.656522
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 26.411900 -0.129300 0.032480 0.009700
2 2p 16.713500 -0.872580 0.438590 0.157140
3 3p 9.016700 -0.033740 -0.698190 -0.277700
4 3p 6.449700 0.016420 -0.428660 -0.207240
5 4p 4.322820 -0.005070 -0.001240 0.552070
6 4p 2.863620 0.002710 -0.001310 0.551480
7 4p 1.825850 -0.000770 0.000290 0.057920
ORB.ENERGY,a.u. -83.478320 -13.019920 -1.487110
NORM 1.000002 0.999999 0.999998
< R > 0.143728 0.464429 1.385608
< R2 > 0.025196 0.250741 2.198464
< 1/R > 8.848608 2.950137 0.950852
< 1/R**2 > 106.373616 18.608189 2.562615
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 13.348400 0.240020 -0.058840
2 3d 7.309720 0.751320 -0.184990
3 4d 4.765010 0.103710 0.105620
4 4d 2.719880 -0.010480 0.589300
5 4d 1.451150 0.002800 0.461330
ORB.ENERGY,a.u. -7.515110 -0.336540
NORM 1.000004 1.000017
< R > 0.450125 2.098759
< R2 > 0.244024 5.306551
< 1/R > 2.741677 0.628181
< 1/R**2 > 9.569221 0.745126

Total Energy= -3541.79019791 a.u.

Kinetic Energy= 3538.86007008 a.u.

Potential Energy= -7080.65026798 a.u.

Virial Ratio = -2.00082799

***** TESTING *****

1.0 - <1s 1s> = 0.5659E-05

1.0 - <2s 2s> = -0.5343E-05

1.0 - <3s 3s> = -0.5605E-05

1.0 - <4s 4s> = 0.4281E-05

1.0 - <5s 5s> = -0.1535E-04

1.0 - <2p 2p> = -0.2189E-05

1.0 - <3p 3p> = 0.1181E-05

1.0 - <4p 4p> = 0.1772E-05

1.0 - <3d 3d> = -0.4168E-05

1.0 - <4d 4d> = -0.1656E-04

<1s 2s> = -0.4904E-05

<1s 3s> = -0.2197E-05

<2s 3s> = -0.4685E-05

<1s 4s> = -0.1168E-04

<2s 4s> = -0.1271E-04

<3s 4s> = 0.8641E-05

<1s 5s> = -0.2772E-05

<2s 5s> = -0.3936E-05

<3s 5s> = -0.1570E-05

<4s 5s> = -0.3234E-05

<2p 3p> = -0.1005E-04

<2p 4p> = 0.5421E-05

<3p 4p> = -0.3993E-07

<3d 4d> = 0.9074E-05

RETURN