RETURN

(4d 10 ) 1 S       Z=46       Pd 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
1 1s 47.177600 0.863800 0.026430 -0.008140 -0.001170
2 1s 32.332800 0.154530 0.492400 -0.218230 -0.093310
3 2s 21.435500 -0.168700 0.055050 -1.260630 -0.513840
4 2s 20.130800 0.157290 -1.230580 1.995430 0.822770
5 3s 14.889600 -0.009770 -0.053350 -0.072700 0.024160
6 3s 9.837500 0.002850 0.003790 -1.133460 -0.689780
7 4s 5.674220 -0.000950 -0.000730 -0.030590 0.754580
8 4s 3.893950 0.000830 0.000680 0.011250 0.403750
9 4s 2.870940 -0.000330 -0.000250 -0.003820 0.041270
ORB.ENERGY,a.u. -873.312810 -127.964080 -24.204580 -3.581340
NORM 0.999990 1.000009 1.000001 1.000012
< R > 0.033098 0.143555 0.389288 0.986080
< R2 > 0.001466 0.024226 0.173092 1.102073
< 1/R > 45.480023 10.353172 3.682932 1.371421
< 1/R**2 > 4151.454694 435.636236 83.051532 14.530146
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 30.035600 -0.132880 0.030840 0.009680
2 2p 19.526300 -0.868630 0.468260 0.187040
3 3p 10.613600 -0.035900 -0.738610 -0.297310
4 3p 8.247870 0.020340 -0.382990 -0.282950
5 4p 5.803120 -0.004170 -0.017390 0.562810
6 4p 3.855930 0.001780 0.003310 0.554830
7 4p 2.496340 -0.000440 -0.001270 0.097030
ORB.ENERGY,a.u. -118.527930 -20.369850 -2.324400
NORM 0.999998 0.999998 0.999995
< R > 0.122985 0.382299 1.068753
< R2 > 0.018417 0.169445 1.311561
< 1/R > 10.322205 3.590050 1.252824
< 1/R**2 > 144.455939 27.344215 4.498327
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 16.116300 0.230170 -0.068490
2 3d 9.100010 0.781140 -0.238090
3 4d 5.790000 0.062240 0.239090
4 4d 3.476910 -0.007260 0.588890
5 4d 1.737890 0.001340 0.383670
ORB.ENERGY,a.u. -13.358870 -0.331240
NORM 0.999992 1.000011
< R > 0.356180 1.526268
< R2 > 0.150831 2.897232
< 1/R > 3.419471 0.893477
< 1/R**2 > 14.697312 1.520173

Total Energy= -4942.04324959 a.u.

Kinetic Energy= 4937.74475890 a.u.

Potential Energy= -9879.78800849 a.u.

Virial Ratio = -2.00087054

***** TESTING *****

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

1.0 - <2s 2s> = -0.9356E-05

1.0 - <3s 3s> = -0.5885E-06

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

1.0 - <2p 2p> = 0.2173E-05

1.0 - <3p 3p> = 0.1662E-05

1.0 - <4p 4p> = 0.5239E-05

1.0 - <3d 3d> = 0.8296E-05

1.0 - <4d 4d> = -0.1067E-04

<1s 2s> = 0.1723E-05

<1s 3s> = 0.4014E-05

<2s 3s> = -0.1386E-05

<1s 4s> = -0.1842E-06

<2s 4s> = 0.6638E-06

<3s 4s> = -0.2026E-05

<2p 3p> = 0.2803E-05

<2p 4p> = 0.2820E-06

<3p 4p> = 0.5665E-06

<3d 4d> = 0.3621E-05

RETURN