RETURN

(4d 5 5s 2 ) 6 S       Z=42       Mo -

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 43.122500 0.857100 0.026640 -0.006720 -0.001530 -0.000160
2 1s 29.863100 0.159380 0.479140 -0.209660 -0.083700 0.015170
3 2s 19.163400 -0.141790 -0.028700 -1.173280 -0.514010 0.074280
4 2s 18.012800 0.130680 -1.145940 1.889470 0.807070 -0.123890
5 3s 12.173000 -0.007760 -0.045260 -0.177140 -0.042520 0.000590
6 3s 8.513530 0.003120 0.008150 -1.033400 -0.585710 0.113070
7 4s 4.875370 -0.000780 -0.001460 -0.023360 0.725690 -0.173270
8 4s 3.293790 0.000440 0.000850 0.005600 0.447220 -0.035120
9 5s 1.921010 -0.000120 -0.000220 -0.001250 0.006210 0.346250
10 5s 1.040140 0.000050 0.000100 0.000500 -0.000720 0.556340
11 5s 0.525940 -0.000020 -0.000030 -0.000160 0.000180 0.347780
ORB.ENERGY,a.u. -721.048630 -102.693040 -18.427830 -2.606100 -0.016880
NORM 1.000010 1.000000 0.999999 1.000002 0.999989
< R > 0.036296 0.158365 0.437609 1.144676 5.632999
< R2 > 0.001763 0.029498 0.218965 1.483522 40.043521
< 1/R > 41.486964 9.377653 3.263725 1.169224 0.237309
< 1/R**2 > 3455.337782 357.764118 65.190057 10.375282 0.355990
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 27.656000 -0.129730 0.031480 0.009450
2 2p 17.657400 -0.871770 0.450030 0.168650
3 3p 9.660960 -0.033780 -0.655900 -0.269350
4 3p 7.207850 0.016060 -0.467140 -0.241630
5 4p 4.655780 -0.003410 -0.010110 0.635300
6 4p 2.990520 0.001630 0.001740 0.504420
7 4p 1.779560 -0.000430 -0.000550 0.031990
ORB.ENERGY,a.u. -94.286460 -15.130150 -1.567820
NORM 1.000003 0.999991 0.999981
< R > 0.136086 0.433316 1.260910
< R2 > 0.022574 0.218015 1.823441
< 1/R > 9.339493 3.163605 1.051755
< 1/R**2 > 118.415819 21.337050 3.151879
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 13.826400 0.272620 -0.074660
2 3d 7.609810 0.758410 -0.192570
3 4d 4.279130 0.056470 0.327280
4 4d 2.459750 -0.014540 0.584290
5 4d 1.332280 0.004140 0.273270
ORB.ENERGY,a.u. -9.126380 -0.199180
NORM 0.999990 0.999992
< R > 0.413226 1.867148
< R2 > 0.204616 4.274063
< 1/R > 2.970009 0.716400
< 1/R**2 > 11.166510 0.972284

Total Energy= -3978.70588061 a.u.

Kinetic Energy= 3975.33455669 a.u.

Potential Energy= -7954.04043730 a.u.

Virial Ratio = -2.00084806

***** TESTING *****

1.0 - <1s 1s> = -0.1047E-04

1.0 - <2s 2s> = -0.2190E-06

1.0 - <3s 3s> = 0.6051E-06

1.0 - <4s 4s> = -0.2398E-05

1.0 - <5s 5s> = 0.1075E-04

1.0 - <2p 2p> = -0.3324E-05

1.0 - <3p 3p> = 0.9049E-05

1.0 - <4p 4p> = 0.1874E-04

1.0 - <3d 3d> = 0.1016E-04

1.0 - <4d 4d> = 0.8394E-05

<1s 2s> = -0.5108E-05

<1s 3s> = -0.4153E-05

<2s 3s> = -0.1211E-05

<1s 4s> = 0.1160E-05

<2s 4s> = -0.3630E-05

<3s 4s> = -0.3388E-05

<1s 5s> = 0.7194E-05

<2s 5s> = 0.1079E-05

<3s 5s> = 0.2816E-05

<4s 5s> = -0.7864E-05

<2p 3p> = -0.3009E-05

<2p 4p> = 0.4431E-05

<3p 4p> = 0.5617E-05

<3d 4d> = 0.2304E-05

RETURN