RETURN

(4d 5 5s 1 ) 7 S       Z=42       Mo 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 43.140500 0.855450 0.027000 0.007800 -0.002210 0.000270
2 1s 29.781500 0.162000 0.480440 0.208670 -0.083020 0.021740
3 2s 19.660100 -0.099890 -0.109440 0.687790 -0.307930 0.073470
4 2s 17.882600 0.087840 -1.068250 -1.399880 0.600090 -0.147840
5 3s 12.229900 -0.008220 -0.043230 0.158310 -0.036810 0.003870
6 3s 8.550270 0.003450 0.007310 1.045720 -0.588110 0.163650
7 4s 4.857920 -0.001100 -0.001570 0.028450 0.723640 -0.245130
8 4s 3.328740 0.000830 0.001190 -0.010180 0.440460 -0.083890
9 5s 2.291970 -0.000420 -0.000560 0.003980 0.013890 0.285700
10 5s 1.516630 0.000250 0.000330 -0.002130 -0.005430 0.505050
11 5s 1.006050 -0.000080 -0.000110 0.000670 -0.000830 0.355180
ORB.ENERGY,a.u. -721.205390 -102.852690 -18.584990 -2.761190 -0.221980
NORM 0.999996 0.999996 1.000006 1.000000 1.000009
< R > 0.036295 0.158365 0.437594 1.142440 3.839869
< R2 > 0.001763 0.029498 0.218949 1.476496 16.931991
< 1/R > 41.486554 9.377613 3.263904 1.171082 0.326994
< 1/R**2 > 3455.343620 357.757885 65.201122 10.408880 0.747612
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 27.643100 -0.129990 0.031740 0.009710
2 2p 17.655600 -0.871560 0.449580 0.168150
3 3p 9.588700 -0.034530 -0.693090 -0.280420
4 3p 7.090840 0.017520 -0.431470 -0.238060
5 4p 4.796030 -0.004610 -0.007400 0.565440
6 4p 3.179010 0.002370 0.000800 0.538600
7 4p 2.071830 -0.000670 -0.000420 0.075600
ORB.ENERGY,a.u. -94.445720 -15.287130 -1.722060
NORM 1.000005 0.999996 1.000002
< R > 0.136087 0.433301 1.260530
< R2 > 0.022574 0.218000 1.822172
< 1/R > 9.339452 3.163753 1.052085
< 1/R**2 > 118.413955 21.339055 3.153690
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 14.064200 0.254770 -0.068360
2 3d 7.738420 0.763890 -0.198070
3 4d 4.709060 0.068500 0.204500
4 4d 2.856750 -0.011880 0.565750
5 4d 1.526000 0.002540 0.408510
ORB.ENERGY,a.u. -9.283940 -0.356830
NORM 0.999989 0.999987
< R > 0.413273 1.870331
< R2 > 0.204566 4.265443
< 1/R > 2.969810 0.713848
< 1/R**2 > 11.170128 0.965322

Total Energy= -3978.71172636 a.u.

Kinetic Energy= 3975.35355452 a.u.

Potential Energy= -7954.06528088 a.u.

Virial Ratio = -2.00084475

***** TESTING *****

1.0 - <1s 1s> = 0.4131E-05

1.0 - <2s 2s> = 0.3552E-05

1.0 - <3s 3s> = -0.5647E-05

1.0 - <4s 4s> = -0.1810E-07

1.0 - <5s 5s> = -0.9365E-05

1.0 - <2p 2p> = -0.4500E-05

1.0 - <3p 3p> = 0.3794E-05

1.0 - <4p 4p> = -0.2135E-05

1.0 - <3d 3d> = 0.1109E-04

1.0 - <4d 4d> = 0.1335E-04

<1s 2s> = 0.5331E-05

<1s 3s> = 0.8717E-05

<2s 3s> = -0.9586E-05

<1s 4s> = 0.3583E-05

<2s 4s> = -0.3096E-05

<3s 4s> = 0.5383E-06

<1s 5s> = 0.8088E-05

<2s 5s> = -0.1407E-04

<3s 5s> = -0.2830E-05

<4s 5s> = -0.7538E-05

<2p 3p> = -0.6571E-06

<2p 4p> = 0.7586E-05

<3p 4p> = -0.2487E-05

<3d 4d> = -0.8999E-05

RETURN