RETURN

(4d 4 5s 1 ) 6 D       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 43.123600 0.859070 0.031500 -0.010230 0.002880 0.000630
2 1s 29.325500 0.160240 0.483740 -0.209290 0.084320 0.026820
3 2s 19.871500 -0.093700 -0.260280 -0.472830 0.207800 0.061160
4 2s 17.623000 0.080950 -0.926020 1.195460 -0.504440 -0.153600
5 3s 12.750100 -0.009920 -0.040520 -0.142080 0.028850 0.003740
6 3s 8.598260 0.003690 0.003860 -1.067470 0.599140 0.201830
7 4s 4.850830 -0.001740 -0.001130 -0.035400 -0.723960 -0.296090
8 4s 3.380620 0.001820 0.001180 0.018400 -0.431800 -0.120590
9 5s 2.715410 -0.001210 -0.000720 -0.009150 -0.018530 0.132680
10 5s 1.939810 0.000610 0.000350 0.003820 0.004580 0.538990
11 5s 1.327680 -0.000160 -0.000090 -0.000890 0.000580 0.456710
ORB.ENERGY,a.u. -721.613900 -103.267440 -18.997960 -3.162050 -0.490570
NORM 1.000005 1.000019 0.999998 0.999997 0.999999
< R > 0.036296 0.158367 0.437558 1.136044 3.293515
< R2 > 0.001763 0.029499 0.218912 1.458129 12.219669
< 1/R > 41.486734 9.377803 3.264192 1.177556 0.381420
< 1/R**2 > 3455.353137 357.775391 65.217165 10.531980 1.102534
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 27.741000 -0.127670 0.031410 0.009740
2 2p 17.669400 -0.873840 0.449190 0.169620
3 3p 9.469700 -0.035690 -0.753570 -0.308430
4 3p 6.868260 0.019900 -0.374180 -0.223160
5 4p 4.915350 -0.006960 -0.001950 0.511600
6 4p 3.375180 0.003820 -0.000440 0.549320
7 4p 2.366180 -0.001140 -0.000260 0.122740
ORB.ENERGY,a.u. -94.859560 -15.699550 -2.110660
NORM 1.000008 1.000000 1.000000
< R > 0.136087 0.433266 1.247512
< R2 > 0.022574 0.217961 1.779290
< 1/R > 9.339464 3.163974 1.061915
< 1/R**2 > 118.415700 21.342281 3.211303
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 14.140500 -0.249960 -0.073070
2 3d 7.760000 -0.768260 -0.209530
3 4d 4.587130 -0.075940 0.214400
4 4d 3.048850 0.020280 0.494500
5 4d 1.810050 -0.004270 0.437370
ORB.ENERGY,a.u. -9.695120 -0.726810
NORM 1.000009 1.000002
< R > 0.413347 1.728019
< R2 > 0.204645 3.552599
< 1/R > 2.969627 0.759927
< 1/R**2 > 11.170617 1.081198

Total Energy= -3978.42196916 a.u.

Kinetic Energy= 3975.06860707 a.u.

Potential Energy= -7953.49057623 a.u.

Virial Ratio = -2.00084360

***** TESTING *****

1.0 - <1s 1s> = -0.5214E-05

1.0 - <2s 2s> = -0.1857E-04

1.0 - <3s 3s> = 0.1617E-05

1.0 - <4s 4s> = 0.3052E-05

1.0 - <5s 5s> = 0.1177E-05

1.0 - <2p 2p> = -0.8170E-05

1.0 - <3p 3p> = -0.2336E-06

1.0 - <4p 4p> = -0.3372E-06

1.0 - <3d 3d> = -0.8633E-05

1.0 - <4d 4d> = -0.1903E-05

<1s 2s> = -0.3953E-05

<1s 3s> = -0.2156E-05

<2s 3s> = 0.1082E-04

<1s 4s> = -0.5520E-06

<2s 4s> = 0.1296E-04

<3s 4s> = -0.8468E-06

<1s 5s> = -0.9517E-06

<2s 5s> = -0.9644E-05

<3s 5s> = -0.6944E-05

<4s 5s> = -0.1002E-04

<2p 3p> = -0.3230E-05

<2p 4p> = -0.1045E-04

<3p 4p> = -0.2048E-05

<3d 4d> = 0.2000E-05

RETURN