RETURN

(4p 5 ) 2 P       Z=35       Br 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
1 1s 32.586400 0.810950 0.374480 -0.145130 -0.041780
2 1s 41.355700 0.200110 -0.021210 0.005820 -0.000130
3 2s 26.534200 -0.015540 0.195950 -0.096530 -0.033330
4 2s 15.879200 0.010200 -1.055050 0.478050 0.153680
5 3s 13.795100 -0.005400 -0.189090 0.278590 0.091320
6 3s 8.787750 0.002460 -0.008870 -0.526560 -0.175330
7 3s 6.019580 -0.001150 -0.000280 -0.725440 -0.304470
8 4s 3.650320 0.000370 -0.000020 -0.005940 0.460750
9 4s 2.392120 -0.000250 0.000050 -0.000990 0.566850
10 4s 1.638370 0.000090 -0.000010 0.000270 0.125480
ORB.ENERGY,a.u. -490.059970 -65.200080 -9.871880 -0.992630
NORM 0.999995 0.999986 1.000008 1.000015
< R > 0.043672 0.193103 0.558873 1.738777
< R2 > 0.002554 0.043906 0.358476 3.466834
< 1/R > 34.500319 7.676481 2.534938 0.750723
< 1/R**2 > 2391.540144 240.235949 39.228588 3.954416
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 15.812600 0.748540 0.313890 0.085390
2 2p 24.126700 0.096040 0.034070 0.007210
3 3p 14.741500 0.167090 0.128040 0.029630
4 3p 8.642240 0.041230 -0.413370 -0.101200
5 3p 5.901450 -0.019740 -0.668760 -0.243560
6 4p 5.182090 0.007800 -0.067080 0.050480
7 4p 2.826880 -0.001540 -0.010830 0.565000
8 4p 1.701900 0.000900 0.003620 0.453890
9 4p 1.215130 -0.000390 -0.001840 0.085360
ORB.ENERGY,a.u. -58.554310 -7.478210 -0.457030
NORM 0.999997 0.999996 1.000024
< R > 0.167142 0.566606 2.111398
< R2 > 0.034133 0.375135 5.220298
< 1/R > 7.623655 2.416045 0.616838
< 1/R**2 > 79.132986 12.596323 1.046566
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 4.815050 0.478170
2 3d 3.017720 0.095720
3 3d 7.362170 0.316090
4 3d 10.197100 0.191510
5 3d 16.627400 0.026570
ORB.ENERGY,a.u. -3.220200
NORM 0.999984
< R > 0.584085
< R2 > 0.419862
< 1/R > 2.159126
< 1/R**2 > 6.062963

Total Energy= -2574.33037160 a.u.

Kinetic Energy= 2572.41952481 a.u.

Potential Energy= -5146.74989641 a.u.

Virial Ratio = -2.00074282

***** TESTING *****

1.0 - <1s 1s> = 0.5190E-05

1.0 - <2s 2s> = 0.1354E-04

1.0 - <3s 3s> = -0.8031E-05

1.0 - <4s 4s> = -0.1486E-04

1.0 - <2p 2p> = 0.2575E-05

1.0 - <3p 3p> = 0.3716E-05

1.0 - <4p 4p> = -0.2355E-04

1.0 - <3d 3d> = 0.1637E-04

<1s 2s> = 0.1278E-04

<1s 3s> = 0.1219E-04

<2s 3s> = 0.1061E-05

<1s 4s> = 0.1035E-04

<2s 4s> = 0.8745E-07

<3s 4s> = 0.2918E-05

<2p 3p> = -0.4696E-05

<2p 4p> = -0.1691E-05

<3p 4p> = -0.4322E-07

RETURN