RETURN

(4d 2 5s 2 ) 3 F       Z=41       Nb +

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 42.083500 0.861100 0.033070 -0.011860 -0.004410 0.001270
2 1s 28.363400 0.159050 0.486410 -0.207190 -0.081100 0.026300
3 2s 20.693200 -0.050760 -0.209840 -0.189210 -0.095440 0.030470
4 2s 16.944000 0.033820 -0.997120 0.888220 0.382810 -0.123240
5 3s 10.090900 -0.008350 -0.034250 -0.398620 -0.137110 0.037510
6 3s 7.927230 0.005890 0.014760 -0.794440 -0.489410 0.175330
7 4s 4.760160 -0.001750 -0.002670 -0.021140 0.674500 -0.287720
8 4s 3.325040 0.001280 0.001850 0.006650 0.497530 -0.143400
9 5s 2.256100 -0.000720 -0.000950 -0.002830 0.004980 0.389480
10 5s 1.578930 0.000590 0.000750 0.002040 0.000710 0.514150
11 5s 1.203710 -0.000240 -0.000300 -0.000790 -0.000410 0.222770
ORB.ENERGY,a.u. -685.974200 -97.517560 -17.792010 -3.060100 -0.481440
NORM 0.999996 0.999992 0.999994 0.999992 0.999992
< R > 0.037193 0.162549 0.451550 1.178407 3.353736
< R2 > 0.001852 0.031082 0.233225 1.567492 12.660172
< 1/R > 40.488002 9.134139 3.159807 1.132123 0.374879
< 1/R**2 > 3291.264589 339.515869 61.101124 9.693649 1.069034
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 27.130200 -0.127030 0.031380 0.009620
2 2p 17.203100 -0.874380 0.444460 0.166150
3 3p 9.273460 -0.035300 -0.707650 -0.291580
4 3p 6.735900 0.018210 -0.417550 -0.220050
5 4p 4.561700 -0.005810 -0.004730 0.558450
6 4p 3.102730 0.003370 0.000500 0.542590
7 4p 2.112080 -0.001020 -0.000220 0.063410
ORB.ENERGY,a.u. -89.363060 -14.624170 -2.050630
NORM 0.999999 1.000004 1.000017
< R > 0.139803 0.448288 1.296224
< R2 > 0.023831 0.233462 1.917288
< 1/R > 9.093952 3.057121 1.018916
< 1/R**2 > 112.312997 19.952030 2.950680
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 13.922400 -0.229980 -0.068720
2 3d 7.622570 -0.773880 -0.210020
3 4d 4.270030 -0.118570 0.214570
4 4d 2.878100 0.053670 0.506780
5 4d 1.791150 -0.014910 0.403770
ORB.ENERGY,a.u. -8.867410 -0.765460
NORM 1.000002 0.999990
< R > 0.430756 1.764056
< R2 > 0.223144 3.668303
< 1/R > 2.857171 0.738921
< 1/R**2 > 10.361553 1.019780

Total Energy= -3756.16314965 a.u.

Kinetic Energy= 3753.22608720 a.u.

Potential Energy= -7509.38923686 a.u.

Virial Ratio = -2.00078254

***** TESTING *****

1.0 - <1s 1s> = 0.4490E-05

1.0 - <2s 2s> = 0.7940E-05

1.0 - <3s 3s> = 0.5557E-05

1.0 - <4s 4s> = 0.8016E-05

1.0 - <5s 5s> = 0.8129E-05

1.0 - <2p 2p> = 0.6865E-06

1.0 - <3p 3p> = -0.4390E-05

1.0 - <4p 4p> = -0.1742E-04

1.0 - <3d 3d> = -0.2102E-05

1.0 - <4d 4d> = 0.9796E-05

<1s 2s> = -0.4638E-05

<1s 3s> = 0.3044E-05

<2s 3s> = -0.3513E-05

<1s 4s> = -0.4607E-05

<2s 4s> = 0.8810E-05

<3s 4s> = 0.9368E-05

<1s 5s> = 0.1269E-05

<2s 5s> = -0.3373E-05

<3s 5s> = 0.7172E-05

<4s 5s> = -0.4844E-05

<2p 3p> = 0.1598E-05

<2p 4p> = -0.7236E-05

<3p 4p> = 0.5560E-06

<3d 4d> = -0.1633E-05

RETURN