RETURN

(4d 5 5s 1 ) 7 S       Z=43       Tc +

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 44.134900 0.860850 0.031340 0.010410 -0.002140 0.000680
2 1s 29.944200 0.158930 0.487180 0.211810 -0.088180 0.027340
3 2s 20.361800 -0.103290 -0.261060 0.506920 -0.205350 0.066190
4 2s 18.126000 0.091010 -0.925900 -1.236770 0.506100 -0.160330
5 3s 13.334500 -0.011760 -0.042830 0.125200 -0.007890 0.001020
6 3s 8.914260 0.004710 0.003750 1.085590 -0.634740 0.207550
7 4s 5.037110 -0.006840 -0.002870 0.050790 0.886570 -0.270740
8 4s 3.947700 0.011150 0.004470 -0.043120 -0.091030 -0.147100
9 5s 3.978450 -0.005830 -0.002220 0.017080 0.395760 0.044000
10 5s 2.170990 0.000300 0.000100 0.000230 0.013030 0.552000
11 5s 1.407630 -0.000100 -0.000020 -0.000140 -0.005290 0.535800
ORB.ENERGY,a.u. -758.308990 -109.335280 -20.394690 -3.411740 -0.509440
NORM 0.999997 0.999988 1.000007 0.999991 0.999994
< R > 0.035440 0.154383 0.424397 1.090279 3.175867
< R2 > 0.001681 0.028030 0.205873 1.343009 11.373258
< 1/R > 42.484699 9.621209 3.368886 1.230547 0.396011
< 1/R**2 > 3623.336750 376.504571 69.477954 11.561193 1.194131
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 28.300700 -0.129360 0.031380 0.009760
2 2p 18.130200 -0.872230 0.454290 0.175250
3 3p 9.753530 -0.035030 -0.755440 -0.313880
4 3p 7.171200 0.019220 -0.372070 -0.232370
5 4p 5.068910 -0.005840 -0.004210 0.565650
6 4p 3.404740 0.003040 0.000020 0.543520
7 4p 2.339400 -0.000910 -0.000300 0.079960
ORB.ENERGY,a.u. -100.671340 -16.963020 -2.302050
NORM 0.999996 0.999996 0.999999
< R > 0.132558 0.419265 1.191751
< R2 > 0.021412 0.204010 1.623763
< 1/R > 9.584890 3.270600 1.114491
< 1/R**2 > 124.677427 22.775062 3.543163
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 14.858100 0.228200 -0.068630
2 3d 8.235870 0.774470 -0.227620
3 4d 5.194270 0.085540 0.163500
4 4d 3.323990 -0.015400 0.563560
5 4d 1.920250 0.003200 0.420670
ORB.ENERGY,a.u. -10.707980 -0.808200
NORM 1.000002 0.999992
< R > 0.397230 1.608049
< R2 > 0.188588 3.074243
< 1/R > 3.083063 0.817513
< 1/R**2 > 12.014494 1.247478

Total Energy= -4207.92301514 a.u.

Kinetic Energy= 4204.42776410 a.u.

Potential Energy= -8412.35077924 a.u.

Virial Ratio = -2.00083133

***** TESTING *****

1.0 - <1s 1s> = 0.3219E-05

1.0 - <2s 2s> = 0.1175E-04

1.0 - <3s 3s> = -0.6565E-05

1.0 - <4s 4s> = 0.8591E-05

1.0 - <5s 5s> = 0.6198E-05

1.0 - <2p 2p> = 0.3975E-05

1.0 - <3p 3p> = 0.3800E-05

1.0 - <4p 4p> = 0.7321E-06

1.0 - <3d 3d> = -0.2062E-05

1.0 - <4d 4d> = 0.7862E-05

<1s 2s> = -0.7785E-05

<1s 3s> = -0.2075E-05

<2s 3s> = 0.4278E-05

<1s 4s> = -0.5623E-05

<2s 4s> = 0.3094E-05

<3s 4s> = 0.1575E-06

<1s 5s> = -0.5009E-05

<2s 5s> = 0.2340E-05

<3s 5s> = 0.4685E-05

<4s 5s> = -0.1088E-05

<2p 3p> = -0.2599E-05

<2p 4p> = 0.1389E-05

<3p 4p> = 0.4845E-05

<3d 4d> = 0.6103E-06

RETURN