RETURN

(5p 5 ) 2 P       Z=54       Xe +

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 55.622200 0.834400 0.008380 0.008520 0.000190 -0.001180
2 1s 39.841100 0.185600 0.493970 0.213240 -0.103880 0.039430
3 2s 29.543300 -0.058750 0.245760 0.428620 -0.179070 0.056050
4 2s 24.688200 0.042830 -1.383860 -1.105280 0.490980 -0.167430
5 3s 17.957100 -0.007570 -0.074110 -0.155740 0.188020 -0.087140
6 3s 12.525800 0.003130 0.010820 1.281000 -0.913170 0.370130
7 4s 7.356590 -0.001400 -0.002590 0.054710 0.730910 -0.387220
8 4s 5.561740 0.001130 0.002030 -0.023150 0.479990 -0.153460
9 5s 3.637600 -0.000610 -0.000980 0.007690 0.019120 0.560990
10 5s 2.702650 0.000560 0.000870 -0.006290 -0.009180 0.307650
11 5s 2.124910 -0.000220 -0.000340 0.002280 0.003470 0.277390
ORB.ENERGY,a.u. -1224.770990 -189.713620 -40.546280 -8.224060 -1.262280
NORM 0.999993 0.999990 0.999998 0.999996 1.000012
< R > 0.028141 0.120871 0.318689 0.745139 1.931421
< R2 > 0.001059 0.017159 0.115863 0.625326 4.197472
< 1/R > 53.468902 12.309799 4.527340 1.842876 0.663964
< 1/R**2 > 5735.757926 614.807403 125.541820 26.862099 3.711452
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron 5p - electron
1 2p 35.025000 0.131360 0.026340 -0.008750 -0.002850
2 2p 23.353200 0.868410 0.499030 -0.228790 -0.074930
3 3p 13.252100 0.060530 -0.013870 -0.253240 -0.117360
4 3p 12.228600 -0.043400 -1.086200 0.920850 0.350500
5 4p 7.529420 0.000490 -0.063720 -0.568360 -0.254830
6 4p 5.335150 0.000030 0.022140 -0.620620 -0.206530
7 5p 3.426260 -0.000200 -0.008330 -0.023370 0.431240
8 5p 2.431320 0.000200 0.006230 0.003720 0.431780
9 5p 1.772750 -0.000080 -0.002170 -0.001650 0.283160
ORB.ENERGY,a.u. -178.155100 -35.591740 -6.374870 -0.786180
NORM 0.999991 1.000001 0.999997 0.999997
< R > 0.103084 0.309421 0.777543 2.221452
< R2 > 0.012915 0.110816 0.686635 5.599191
< 1/R > 12.291300 4.444814 1.740474 0.574320
< 1/R**2 > 204.395753 41.600445 8.677062 1.082605
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 20.122300 -0.193980 -0.081550
2 3d 11.791000 -0.807680 -0.351680
3 4d 7.452570 -0.066460 0.375180
4 4d 4.984800 0.017470 0.614280
5 4d 3.267860 -0.004010 0.159430
ORB.ENERGY,a.u. -26.490010 -3.144500
NORM 0.999992 0.999999
< R > 0.280331 0.869449
< R2 > 0.092629 0.878189
< 1/R > 4.304209 1.509818
< 1/R**2 > 23.060844 4.103171

Total Energy= -7237.43620598 a.u.

Kinetic Energy= 7231.54236511 a.u.

Potential Energy= -14468.97857109 a.u.

Virial Ratio = -2.00081502

***** TESTING *****

1.0 - <1s 1s> = 0.6604E-05

1.0 - <2s 2s> = 0.9603E-05

1.0 - <3s 3s> = 0.1869E-05

1.0 - <4s 4s> = 0.3999E-05

1.0 - <5s 5s> = -0.1238E-04

1.0 - <2p 2p> = 0.9458E-05

1.0 - <3p 3p> = -0.1471E-05

1.0 - <4p 4p> = 0.2947E-05

1.0 - <5p 5p> = 0.2803E-05

1.0 - <3d 3d> = 0.8048E-05

1.0 - <4d 4d> = 0.1119E-05

<1s 2s> = 0.1855E-06

<1s 3s> = -0.1460E-05

<2s 3s> = 0.1203E-05

<1s 4s> = -0.5293E-06

<2s 4s> = 0.1559E-05

<3s 4s> = 0.9970E-06

<1s 5s> = 0.1587E-05

<2s 5s> = -0.1354E-04

<3s 5s> = 0.9070E-05

<4s 5s> = 0.1101E-04

<2p 3p> = 0.5047E-05

<2p 4p> = 0.5612E-05

<3p 4p> = -0.1482E-05

<2p 5p> = -0.5822E-06

<3p 5p> = -0.7511E-05

<4p 5p> = 0.3724E-05

<3d 4d> = 0.7499E-05

RETURN