RETURN

(5p 3 ) 4 S       Z=52       Te +

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 53.208300 0.876910 -0.025410 -0.009040 0.003100 0.000420
2 1s 35.878800 0.142760 -0.514010 -0.232200 0.105110 0.036720
3 2s 26.357400 -0.061170 0.163760 -0.319560 0.168710 0.051920
4 2s 22.297800 0.045140 1.053700 1.077090 -0.523780 -0.171920
5 3s 14.101700 -0.012280 0.047890 0.021180 -0.189160 -0.099060
6 3s 11.754900 0.008760 -0.023550 -1.218460 0.958840 0.382400
7 4s 7.079960 -0.001660 0.002430 -0.038740 -0.731900 -0.363920
8 4s 5.080660 0.001060 -0.001490 0.011290 -0.499810 -0.130690
9 5s 3.244490 -0.000430 0.000550 -0.003270 -0.005970 0.581710
10 5s 2.169950 0.000360 -0.000440 0.002470 0.000820 0.468910
11 5s 1.656130 -0.000160 0.000200 -0.001060 -0.000410 0.080300
ORB.ENERGY,a.u. -1131.244760 -173.083850 -36.081080 -6.971580 -0.983050
NORM 0.999996 1.000006 0.999995 1.000008 1.000000
< R > 0.029236 0.125851 0.333859 0.794308 2.158511
< R2 > 0.001143 0.018606 0.127190 0.711237 5.254039
< 1/R > 51.471731 11.820080 4.315541 1.722086 0.590063
< 1/R**2 > 5315.574217 567.099846 114.055538 23.345736 2.841199
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron 5p - electron
1 2p 33.777100 -0.132060 0.027660 0.009030 -0.002550
2 2p 22.385500 -0.868550 0.492060 0.219380 -0.066170
3 3p 12.099400 -0.062040 -0.677080 -0.140440 0.027440
4 3p 10.935800 0.046470 -0.423910 -0.517920 0.181970
5 4p 7.226400 -0.002570 -0.058170 0.553820 -0.215680
6 4p 4.959620 0.001000 0.019900 0.639200 -0.206360
7 5p 3.562400 -0.000250 -0.008540 0.025380 0.168150
8 5p 2.491480 0.000090 0.004550 0.002930 0.567010
9 5p 1.671600 -0.000020 -0.001250 -0.000810 0.401230
ORB.ENERGY,a.u. -162.061900 -31.409680 -5.276040 -0.688830
NORM 0.999982 0.999994 0.999998 0.999984
< R > 0.107436 0.324961 0.834802 2.499049
< R2 > 0.014035 0.122268 0.792536 7.064745
< 1/R > 11.798377 4.230259 1.616129 0.503869
< 1/R**2 > 188.422338 37.745495 7.484779 0.805517
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 19.167000 -0.199890 -0.079830
2 3d 11.129900 -0.804030 -0.329320
3 4d 6.948730 -0.066350 0.373310
4 4d 4.510670 0.017120 0.604790
5 4d 2.902350 -0.004310 0.173670
ORB.ENERGY,a.u. -22.838770 -2.361780
NORM 1.000008 0.999993
< R > 0.296035 0.959832
< R2 > 0.103482 1.075778
< 1/R > 4.083813 1.369324
< 1/R**2 > 20.801032 3.400675

Total Energy= -6616.84916163 a.u.

Kinetic Energy= 6611.35740227 a.u.

Potential Energy= -13228.20656389 a.u.

Virial Ratio = -2.00083066

***** TESTING *****

1.0 - <1s 1s> = 0.4299E-05

1.0 - <2s 2s> = -0.6393E-05

1.0 - <3s 3s> = 0.5270E-05

1.0 - <4s 4s> = -0.8158E-05

1.0 - <5s 5s> = 0.4565E-06

1.0 - <2p 2p> = 0.1834E-04

1.0 - <3p 3p> = 0.6058E-05

1.0 - <4p 4p> = 0.1573E-05

1.0 - <5p 5p> = 0.1611E-04

1.0 - <3d 3d> = -0.7971E-05

1.0 - <4d 4d> = 0.6665E-05

<1s 2s> = 0.9305E-05

<1s 3s> = -0.7739E-06

<2s 3s> = 0.2082E-05

<1s 4s> = -0.1202E-04

<2s 4s> = -0.1102E-04

<3s 4s> = 0.7823E-05

<1s 5s> = 0.1415E-05

<2s 5s> = 0.6884E-05

<3s 5s> = 0.1235E-05

<4s 5s> = 0.1149E-05

<2p 3p> = 0.7154E-06

<2p 4p> = -0.5725E-05

<3p 4p> = -0.8001E-05

<2p 5p> = -0.7822E-05

<3p 5p> = 0.1959E-05

<4p 5p> = -0.1706E-06

<3d 4d> = 0.7900E-05

RETURN