RETURN

(5p 6 ) 1 S       Z=54       Xe 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 55.307200 0.870590 0.021070 -0.008680 0.002370 0.000700
2 1s 37.807300 0.149260 0.512090 -0.230440 0.107840 0.038150
3 2s 27.929700 -0.062590 -0.018730 -0.381950 0.191490 0.067680
4 2s 23.692100 0.046430 -1.183860 1.124810 -0.544980 -0.192670
5 3s 15.035300 -0.013830 -0.065020 0.239550 -0.354560 -0.152740
6 3s 12.672300 0.010300 0.034320 -1.410920 1.130060 0.447760
7 4s 7.601950 -0.002540 -0.004690 -0.061110 -0.634510 -0.305430
8 4s 5.738990 0.002010 0.003520 0.025910 -0.582910 -0.246640
9 5s 4.175830 -0.000850 -0.001360 -0.007590 -0.022720 0.276750
10 5s 2.997720 0.000450 0.000690 0.003530 0.002180 0.598620
11 5s 1.985320 -0.000110 -0.000170 -0.000760 -0.000920 0.304080
ORB.ENERGY,a.u. -1224.397180 -189.340930 -40.175830 -7.856200 -0.944330
NORM 0.999994 0.999982 0.999995 0.999981 1.000005
< R > 0.028141 0.120871 0.318690 0.745257 1.980788
< R2 > 0.001059 0.017159 0.115866 0.625563 4.438521
< 1/R > 53.468923 12.309728 4.527298 1.842461 0.647903
< 1/R**2 > 5735.578172 614.834994 125.516587 26.850165 3.505921
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron 5p - electron
1 2p 34.884400 0.135270 0.027650 -0.009080 -0.002770
2 2p 23.304700 0.865750 0.498830 -0.229450 -0.070540
3 3p 12.541200 0.113620 -0.484160 -0.342160 -0.181480
4 3p 12.023000 -0.098330 -0.616560 1.024760 0.406920
5 4p 7.723900 0.001230 -0.059860 -0.533690 -0.227410
6 4p 5.405620 -0.000280 0.016050 -0.670160 -0.211440
7 5p 3.326610 -0.000030 -0.004070 -0.023130 0.493540
8 5p 2.093410 0.000040 0.002380 0.004330 0.535290
9 5p 1.366860 -0.000020 -0.000870 -0.001360 0.136660
ORB.ENERGY,a.u. -177.782520 -35.221740 -6.008240 -0.457190
NORM 0.999983 0.999999 1.000006 0.999998
< R > 0.103084 0.309420 0.777029 2.337991
< R2 > 0.012915 0.110815 0.685531 6.276735
< 1/R > 12.291150 4.444770 1.741507 0.547125
< 1/R**2 > 204.392358 41.599674 8.686974 0.970306
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 20.082400 -0.194930 -0.082650
2 3d 11.786000 -0.807430 -0.348600
3 4d 7.308420 -0.068300 0.409280
4 4d 4.884000 0.021290 0.593910
5 4d 3.198500 -0.005360 0.144810
ORB.ENERGY,a.u. -26.119390 -2.777800
NORM 1.000018 1.000007
< R > 0.280328 0.870408
< R2 > 0.092634 0.880592
< 1/R > 4.304495 1.508572
< 1/R**2 > 23.061083 4.097329

Total Energy= -7238.06311322 a.u.

Kinetic Energy= 7232.00695733 a.u.

Potential Energy= -14470.07007055 a.u.

Virial Ratio = -2.00083741

***** TESTING *****

1.0 - <1s 1s> = 0.6303E-05

1.0 - <2s 2s> = 0.1753E-04

1.0 - <3s 3s> = 0.4895E-05

1.0 - <4s 4s> = 0.1899E-04

1.0 - <5s 5s> = -0.4832E-05

1.0 - <2p 2p> = 0.1686E-04

1.0 - <3p 3p> = 0.1239E-05

1.0 - <4p 4p> = -0.5577E-05

1.0 - <5p 5p> = 0.1718E-05

1.0 - <3d 3d> = -0.1784E-04

1.0 - <4d 4d> = -0.7091E-05

<1s 2s> = -0.1608E-05

<1s 3s> = 0.8183E-05

<2s 3s> = -0.1156E-04

<1s 4s> = -0.8036E-06

<2s 4s> = -0.8874E-06

<3s 4s> = -0.8619E-05

<1s 5s> = 0.2147E-05

<2s 5s> = -0.1739E-05

<3s 5s> = 0.2533E-05

<4s 5s> = 0.7759E-05

<2p 3p> = -0.1027E-05

<2p 4p> = -0.2060E-05

<3p 4p> = -0.1706E-05

<2p 5p> = -0.4040E-05

<3p 5p> = -0.1115E-05

<4p 5p> = -0.5863E-05

<3d 4d> = 0.3244E-05

RETURN