RETURN

(4d 5 5s 1 ) 7 S       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 42.129400 0.852490 0.024670 0.006170 -0.002040 0.000390
2 1s 29.319600 0.163750 0.477120 0.206800 -0.079640 0.013670
3 2s 19.000600 -0.093270 -0.123270 0.699880 -0.322350 0.057700
4 2s 17.343300 0.081910 -1.052790 -1.406770 0.608160 -0.107410
5 3s 11.388800 -0.007370 -0.040170 0.225350 -0.074600 0.012290
6 3s 8.147680 0.003420 0.008740 0.983340 -0.536190 0.097580
7 4s 4.645500 -0.000920 -0.001580 0.021500 0.717010 -0.155380
8 4s 3.160320 0.000590 0.001010 -0.005780 0.441880 -0.066270
9 5s 2.085010 -0.000190 -0.000300 0.001480 0.014190 0.263540
10 5s 1.126050 0.000070 0.000110 -0.000460 -0.004130 0.566380
11 5s 0.549790 -0.000020 -0.000030 0.000120 -0.001640 0.435760
ORB.ENERGY,a.u. -685.198250 -96.724760 -16.990890 -2.274430 -0.013580
NORM 1.000009 0.999978 1.000005 0.999987 1.000007
< R > 0.037194 0.162549 0.451603 1.198000 5.902945
< R2 > 0.001852 0.031083 0.233273 1.626038 43.757106
< 1/R > 40.488672 9.133982 3.159340 1.113570 0.226428
< 1/R**2 > 3291.314520 339.496198 61.072255 9.351690 0.320799
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 27.074400 -0.128720 0.031700 0.009370
2 2p 17.188700 -0.872990 0.444830 0.161920
3 3p 9.356110 -0.033370 -0.668830 -0.269660
4 3p 6.859430 0.015590 -0.455430 -0.222720
5 4p 4.452920 -0.003650 -0.006700 0.611960
6 4p 2.861890 0.001750 0.000590 0.513740
7 4p 1.680690 -0.000460 -0.000280 0.043810
ORB.ENERGY,a.u. -88.573150 -13.825970 -1.300930
NORM 1.000015 0.999997 1.000003
< R > 0.139806 0.448260 1.331856
< R2 > 0.023832 0.233431 2.039020
< 1/R > 9.094069 3.057297 0.993853
< 1/R**2 > 112.315328 19.954422 2.809244
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 13.349500 0.282440 -0.064490
2 3d 7.222410 0.755500 -0.164790
3 4d 4.128880 0.047280 0.270550
4 4d 2.252740 -0.007030 0.578040
5 4d 1.050880 0.001510 0.390130
ORB.ENERGY,a.u. -8.073110 -0.045570
NORM 1.000006 0.999988
< R > 0.430919 2.351688
< R2 > 0.222869 7.160472
< 1/R > 2.855550 0.593283
< 1/R**2 > 10.354574 0.688847

Total Energy= -3756.56733696 a.u.

Kinetic Energy= 3753.28838502 a.u.

Potential Energy= -7509.85572198 a.u.

Virial Ratio = -2.00087362

***** TESTING *****

1.0 - <1s 1s> = -0.9113E-05

1.0 - <2s 2s> = 0.2214E-04

1.0 - <3s 3s> = -0.4978E-05

1.0 - <4s 4s> = 0.1344E-04

1.0 - <5s 5s> = -0.7429E-05

1.0 - <2p 2p> = -0.1484E-04

1.0 - <3p 3p> = 0.2589E-05

1.0 - <4p 4p> = -0.2580E-05

1.0 - <3d 3d> = -0.5632E-05

1.0 - <4d 4d> = 0.1190E-04

<1s 2s> = 0.1021E-04

<1s 3s> = -0.2731E-05

<2s 3s> = 0.2353E-05

<1s 4s> = 0.3334E-05

<2s 4s> = -0.2572E-05

<3s 4s> = 0.2606E-05

<1s 5s> = 0.1256E-05

<2s 5s> = 0.5890E-05

<3s 5s> = -0.4042E-05

<4s 5s> = 0.3383E-06

<2p 3p> = 0.2889E-06

<2p 4p> = 0.9219E-05

<3p 4p> = -0.1602E-05

<3d 4d> = -0.7287E-05

RETURN