RETURN

(4d 8 5s 1 ) 4 F       Z=46       Pd +

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 47.182000 0.860070 -0.016520 0.002420 0.001990 -0.001280
2 1s 32.937900 0.156380 -0.495660 0.221950 -0.097010 0.029060
3 2s 21.679700 -0.129400 0.108750 0.811580 -0.259770 0.046170
4 2s 19.889000 0.123200 1.052540 -1.541410 0.554860 -0.126610
5 3s 16.867800 -0.011910 0.051530 0.028700 0.051580 -0.025930
6 3s 9.994110 0.001510 0.006800 1.164280 -0.693010 0.216110
7 4s 5.597630 -0.000740 -0.003840 0.060110 0.760730 -0.302500
8 4s 3.951720 0.000730 0.003830 -0.038360 0.401190 -0.066170
9 5s 2.993420 -0.000530 -0.002960 0.024150 0.028710 0.076980
10 5s 2.306360 0.000320 0.001790 -0.013620 -0.008340 0.484140
11 5s 1.480320 -0.000060 -0.000350 0.002460 0.001200 0.550310
ORB.ENERGY,a.u. -873.949390 -128.613230 -24.854750 -4.208240 -0.533400
NORM 1.000009 1.000004 1.000007 0.999989 0.999999
< R > 0.033099 0.143553 0.389198 0.976756 2.992153
< R2 > 0.001466 0.024225 0.173029 1.078756 10.133587
< 1/R > 45.480550 10.353225 3.684000 1.384057 0.419539
< 1/R**2 > 4151.327037 435.547107 83.066751 14.803329 1.319559
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 30.058000 -0.132360 0.030670 0.009530
2 2p 19.530200 -0.869060 0.468420 0.190230
3 3p 10.661900 -0.036170 -0.703200 -0.290900
4 3p 8.393120 0.020120 -0.415660 -0.288240
5 4p 5.722720 -0.003670 -0.022170 0.578670
6 4p 3.848550 0.001690 0.005860 0.552270
7 4p 2.528790 -0.000420 -0.001800 0.067950
ORB.ENERGY,a.u. -119.174970 -21.018300 -2.926330
NORM 0.999998 0.999992 1.000000
< R > 0.122986 0.382262 1.053287
< R2 > 0.018417 0.169410 1.268537
< 1/R > 10.322142 3.590335 1.269332
< 1/R**2 > 144.454689 27.348371 4.612084
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 15.942200 -0.242150 -0.080400
2 3d 8.993880 -0.778290 -0.252860
3 4d 5.395000 -0.055820 0.346490
4 4d 3.371280 0.011940 0.517480
5 4d 2.097870 -0.003300 0.301030
ORB.ENERGY,a.u. -14.004350 -0.945740
NORM 0.999999 0.999997
< R > 0.356378 1.363226
< R2 > 0.151039 2.214907
< 1/R > 3.418291 0.971554
< 1/R**2 > 14.687884 1.759035

Total Energy= -4941.57381773 a.u.

Kinetic Energy= 4937.38959886 a.u.

Potential Energy= -9878.96341660 a.u.

Virial Ratio = -2.00084746

***** TESTING *****

1.0 - <1s 1s> = -0.9158E-05

1.0 - <2s 2s> = -0.3501E-05

1.0 - <3s 3s> = -0.7287E-05

1.0 - <4s 4s> = 0.1109E-04

1.0 - <5s 5s> = 0.7683E-06

1.0 - <2p 2p> = 0.2398E-05

1.0 - <3p 3p> = 0.8276E-05

1.0 - <4p 4p> = -0.4957E-07

1.0 - <3d 3d> = 0.5441E-06

1.0 - <4d 4d> = 0.3445E-05

<1s 2s> = 0.3072E-05

<1s 3s> = -0.3276E-05

<2s 3s> = -0.9434E-06

<1s 4s> = 0.1718E-06

<2s 4s> = -0.1784E-04

<3s 4s> = -0.8392E-05

<1s 5s> = 0.1519E-04

<2s 5s> = -0.2825E-05

<3s 5s> = 0.6608E-06

<4s 5s> = -0.4725E-05

<2p 3p> = -0.5310E-05

<2p 4p> = 0.3492E-05

<3p 4p> = 0.3180E-06

<3d 4d> = 0.8531E-05

RETURN