RETURN

(4d 7 5s 1 ) 5 F       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 44.135700 0.858890 0.026420 -0.006970 -0.001570 0.000630
2 1s 30.511000 0.157890 0.482190 -0.211820 -0.085770 0.006520
3 2s 19.655500 -0.161600 0.050400 -1.364640 -0.596960 0.072380
4 2s 18.584000 0.150430 -1.225150 2.086320 0.895340 -0.099510
5 3s 12.765600 -0.008120 -0.047230 -0.148850 -0.026680 0.007250
6 3s 8.844240 0.003090 0.007520 -1.061660 -0.612650 0.049940
7 4s 5.068720 -0.000810 -0.001390 -0.024560 0.737760 -0.068390
8 4s 3.423050 0.000490 0.000880 0.006270 0.436590 -0.050920
9 5s 2.278550 -0.000130 -0.000220 -0.001410 0.011600 0.160430
10 5s 0.996850 0.000030 0.000050 0.000260 -0.000660 0.438770
11 5s 0.360750 -0.000010 -0.000010 -0.000050 -0.000760 0.750840
ORB.ENERGY,a.u. -757.681440 -108.693680 -19.752600 -2.780030 0.001150
NORM 0.999999 1.000006 0.999999 1.000003 0.999993
< R > 0.035440 0.154387 0.424427 1.101879 11.265289
< R2 > 0.001681 0.028031 0.205904 1.375992 162.292021
< 1/R > 42.485022 9.621227 3.368424 1.218324 0.131195
< 1/R**2 > 3623.368182 376.487548 69.446318 11.322515 0.104241
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 28.251800 -0.130460 0.031120 0.009450
2 2p 18.127400 -0.870830 0.455310 0.173330
3 3p 9.986740 -0.034260 -0.631210 -0.256990
4 3p 7.594820 0.016560 -0.490140 -0.268210
5 4p 4.918930 -0.003160 -0.014100 0.619550
6 4p 3.182220 0.001510 0.002910 0.512470
7 4p 1.948490 -0.000400 -0.000950 0.049390
ORB.ENERGY,a.u. -100.031980 -16.322580 -1.691830
NORM 1.000016 1.000004 1.000008
< R > 0.132562 0.419281 1.209566
< R2 > 0.021413 0.204023 1.680367
< 1/R > 9.585121 3.270576 1.099987
< 1/R**2 > 124.681116 22.774049 3.455116
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 14.298500 0.268940 -0.072490
2 3d 7.929960 0.760690 -0.194390
3 4d 4.596710 0.052050 0.306720
4 4d 2.643240 -0.009960 0.559950
5 4d 1.318030 0.002590 0.352480
ORB.ENERGY,a.u. -10.069040 -0.135200
NORM 1.000000 1.000008
< R > 0.397248 1.891938
< R2 > 0.188658 4.526142
< 1/R > 3.082860 0.726469
< 1/R**2 > 12.006649 1.018935

Total Energy= -4208.09943052 a.u.

Kinetic Energy= 4204.46168455 a.u.

Potential Energy= -8412.56111507 a.u.

Virial Ratio = -2.00086521

***** TESTING *****

1.0 - <1s 1s> = 0.1076E-05

1.0 - <2s 2s> = -0.5750E-05

1.0 - <3s 3s> = 0.1065E-05

1.0 - <4s 4s> = -0.2681E-05

1.0 - <5s 5s> = 0.6647E-05

1.0 - <2p 2p> = -0.1641E-04

1.0 - <3p 3p> = -0.4016E-05

1.0 - <4p 4p> = -0.8255E-05

1.0 - <3d 3d> = 0.1586E-06

1.0 - <4d 4d> = -0.8157E-05

<1s 2s> = -0.7719E-05

<1s 3s> = 0.5376E-05

<2s 3s> = 0.1534E-06

<1s 4s> = 0.1346E-05

<2s 4s> = 0.1562E-04

<3s 4s> = 0.5609E-05

<1s 5s> = 0.5214E-05

<2s 5s> = 0.9496E-06

<3s 5s> = 0.2514E-05

<4s 5s> = 0.2741E-04

<2p 3p> = 0.9326E-05

<2p 4p> = 0.3151E-05

<3p 4p> = 0.1484E-04

<3d 4d> = 0.7051E-05

RETURN