RETURN

(4p 6 ) 1 S       Z=35       Br -

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
1 1s 32.837900 0.808550 0.378290 -0.146060 -0.041140
2 1s 41.135200 0.196740 -0.027170 0.007710 0.000510
3 2s 26.428700 -0.006070 0.204590 -0.101140 -0.033620
4 2s 15.944100 0.005640 -1.057310 0.480880 0.150170
5 3s 13.738300 -0.002620 -0.195450 0.281030 0.090540
6 3s 8.752440 0.001060 -0.005940 -0.540320 -0.177260
7 3s 5.995640 -0.000480 -0.001300 -0.714110 -0.290490
8 4s 3.635720 0.000140 0.000270 -0.004950 0.452990
9 4s 2.374200 -0.000090 -0.000130 -0.001320 0.552390
10 4s 1.516900 0.000030 0.000050 0.000230 0.158880
ORB.ENERGY,a.u. -489.720050 -64.860480 -9.532390 -0.685330
NORM 1.000000 1.000011 1.000009 0.999996
< R > 0.043672 0.193112 0.558921 1.786014
< R2 > 0.002554 0.043909 0.358547 3.690483
< 1/R > 34.500447 7.676464 2.534822 0.733601
< 1/R**2 > 2391.462815 240.225146 39.231901 3.764621
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 15.809500 0.733790 0.306210 0.077700
2 2p 23.967500 0.103070 0.037530 0.007190
3 3p 14.979300 0.172360 0.129020 0.026820
4 3p 8.607750 0.047910 -0.413560 -0.091530
5 3p 5.877910 -0.025040 -0.670510 -0.229320
6 4p 5.161400 0.010020 -0.061170 0.053510
7 4p 2.815520 -0.001910 -0.010080 0.517020
8 4p 1.685780 0.000910 0.003260 0.435050
9 4p 1.041400 -0.000300 -0.001110 0.188930
ORB.ENERGY,a.u. -58.215110 -7.139790 -0.138790
NORM 0.999990 0.999993 1.000003
< R > 0.167140 0.566311 2.301596
< R2 > 0.034132 0.374633 6.399103
< 1/R > 7.623630 2.416963 0.575726
< 1/R**2 > 79.133975 12.604839 0.911968
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 4.855900 0.462870
2 3d 3.119590 0.110620
3 3d 7.332540 0.311700
4 3d 10.102400 0.193180
5 3d 16.287100 0.029600
ORB.ENERGY,a.u. -2.881460
NORM 0.999995
< R > 0.584215
< R2 > 0.420076
< 1/R > 2.158891
< 1/R**2 > 6.061863

Total Energy= -2574.57028221 a.u.

Kinetic Energy= 2572.52516687 a.u.

Potential Energy= -5147.09544908 a.u.

Virial Ratio = -2.00079498

***** TESTING *****

1.0 - <1s 1s> = -0.1282E-07

1.0 - <2s 2s> = -0.1120E-04

1.0 - <3s 3s> = -0.8667E-05

1.0 - <4s 4s> = 0.4001E-05

1.0 - <2p 2p> = 0.1000E-04

1.0 - <3p 3p> = 0.6504E-05

1.0 - <4p 4p> = -0.2901E-05

1.0 - <3d 3d> = 0.5350E-05

<1s 2s> = -0.4674E-05

<1s 3s> = -0.1330E-04

<2s 3s> = 0.4028E-05

<1s 4s> = -0.4300E-05

<2s 4s> = 0.1729E-05

<3s 4s> = -0.1814E-07

<2p 3p> = 0.1260E-05

<2p 4p> = 0.1266E-04

<3p 4p> = -0.3555E-05

RETURN