RETURN

(4d 5 5s 2 ) 6 S       Z=43       Tc 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 44.152800 0.857400 0.026910 0.007900 -0.001900 0.000160
2 1s 30.425600 0.160300 0.483350 0.211150 -0.086470 0.022600
3 2s 20.101500 -0.113320 -0.072130 0.804420 -0.353420 0.083170
4 2s 18.447200 0.101320 -1.105090 -1.522780 0.652770 -0.158990
5 3s 12.886200 -0.008480 -0.045530 0.129900 -0.017600 -0.001670
6 3s 8.882720 0.003220 0.006340 1.074830 -0.624320 0.173530
7 4s 5.058960 -0.000960 -0.001240 0.028730 0.745880 -0.255660
8 4s 3.462140 0.000660 0.000880 -0.009280 0.430150 -0.071020
9 5s 2.258540 -0.000280 -0.000350 0.003060 0.003830 0.381770
10 5s 1.410550 0.000170 0.000210 -0.001680 0.000370 0.556830
11 5s 0.933820 -0.000070 -0.000080 0.000620 -0.000180 0.207920
ORB.ENERGY,a.u. -758.044470 -109.065670 -20.132000 -3.151770 -0.231070
NORM 0.999984 1.000008 1.000001 1.000008 1.000009
< R > 0.035439 0.154387 0.424383 1.091578 3.685685
< R2 > 0.001681 0.028031 0.205865 1.347133 15.651597
< 1/R > 42.484328 9.621469 3.368995 1.229536 0.341656
< 1/R**2 > 3623.336216 376.509724 69.479642 11.546297 0.823399
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 28.249400 -0.130500 0.031420 0.009770
2 2p 18.125300 -0.870970 0.454690 0.175280
3 3p 9.864740 -0.034780 -0.694490 -0.286170
4 3p 7.405300 0.017950 -0.429070 -0.252960
5 4p 5.007270 -0.004300 -0.010540 0.588570
6 4p 3.316630 0.002110 0.001910 0.542340
7 4p 2.120220 -0.000570 -0.000630 0.052280
ORB.ENERGY,a.u. -100.405580 -16.699810 -2.040870
NORM 1.000007 0.999996 0.999999
< R > 0.132559 0.419281 1.193070
< R2 > 0.021413 0.204026 1.628488
< 1/R > 9.585037 3.270521 1.113680
< 1/R**2 > 124.678788 22.773742 3.538908
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 14.593800 -0.244960 -0.073740
2 3d 8.116470 -0.768340 -0.223710
3 4d 4.929160 -0.074750 0.232330
4 4d 3.056530 0.016960 0.592710
5 4d 1.756740 -0.004220 0.332080
ORB.ENERGY,a.u. -10.444090 -0.543720
NORM 1.000004 1.000013
< R > 0.397227 1.619033
< R2 > 0.188634 3.133427
< 1/R > 3.083082 0.814620
< 1/R**2 > 12.010066 1.240711

Total Energy= -4208.10569136 a.u.

Kinetic Energy= 4204.64207536 a.u.

Potential Energy= -8412.74776671 a.u.

Virial Ratio = -2.00082376

***** TESTING *****

1.0 - <1s 1s> = 0.1588E-04

1.0 - <2s 2s> = -0.7991E-05

1.0 - <3s 3s> = -0.1126E-05

1.0 - <4s 4s> = -0.8137E-05

1.0 - <5s 5s> = -0.8654E-05

1.0 - <2p 2p> = -0.6909E-05

1.0 - <3p 3p> = 0.4005E-05

1.0 - <4p 4p> = 0.5732E-06

1.0 - <3d 3d> = -0.3556E-05

1.0 - <4d 4d> = -0.1339E-04

<1s 2s> = 0.7027E-05

<1s 3s> = 0.2890E-05

<2s 3s> = 0.1580E-05

<1s 4s> = -0.2599E-05

<2s 4s> = -0.8501E-06

<3s 4s> = 0.3999E-06

<1s 5s> = -0.3652E-05

<2s 5s> = -0.2973E-05

<3s 5s> = -0.9591E-06

<4s 5s> = 0.9811E-05

<2p 3p> = -0.4324E-05

<2p 4p> = -0.1106E-05

<3p 4p> = 0.6690E-05

<3d 4d> = -0.5696E-06

RETURN