RETURN

(4p 4 ) 3 P       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 32.613000 0.811130 0.374800 -0.145260 -0.043840
2 1s 41.345000 0.199370 -0.021760 0.006020 0.000420
3 2s 26.527400 -0.014610 0.196670 -0.096890 -0.033660
4 2s 15.883400 0.009750 -1.055320 0.478320 0.157230
5 3s 13.791500 -0.005110 -0.189420 0.278850 0.096730
6 3s 8.785480 0.002290 -0.008700 -0.527800 -0.185990
7 3s 6.018040 -0.001050 -0.000340 -0.724590 -0.309320
8 4s 3.628980 0.000320 -0.000010 -0.005840 0.483990
9 4s 2.378020 -0.000200 0.000040 -0.000630 0.615560
10 4s 1.514580 0.000060 -0.000010 0.000210 0.043280
ORB.ENERGY,a.u. -490.473430 -65.611010 -10.280800 -1.346730
NORM 1.000015 1.000012 0.999994 1.000011
< R > 0.043673 0.193106 0.558766 1.689456
< R2 > 0.002554 0.043906 0.358321 3.250803
< 1/R > 34.501042 7.676757 2.535342 0.771160
< 1/R**2 > 2391.584929 240.243656 39.242492 4.196643
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 15.808400 0.748070 0.315860 0.089780
2 2p 24.120500 0.096460 0.033410 0.008380
3 3p 14.749300 0.167300 0.124380 0.034610
4 3p 8.640030 0.039910 -0.400830 -0.120390
5 3p 5.899940 -0.016940 -0.693850 -0.237420
6 4p 4.723900 0.006770 -0.056310 0.035990
7 4p 2.890880 -0.002620 -0.003320 0.569900
8 4p 1.818890 0.001460 0.000140 0.493090
9 4p 1.317530 -0.000580 -0.000200 0.019070
ORB.ENERGY,a.u. -58.964920 -7.885550 -0.837880
NORM 1.000004 1.000010 1.000005
< R > 0.167143 0.566519 1.973490
< R2 > 0.034133 0.374958 4.484242
< 1/R > 7.623714 2.416286 0.654514
< 1/R**2 > 79.133948 12.597487 1.178948
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 4.821460 0.475120
2 3d 3.067150 0.097830
3 3d 7.360270 0.315870
4 3d 10.194500 0.191860
5 3d 16.619000 0.026640
ORB.ENERGY,a.u. -3.628200
NORM 0.999998
< R > 0.583587
< R2 > 0.418868
< 1/R > 2.160192
< 1/R**2 > 6.067544

Total Energy= -2573.96173671 a.u.

Kinetic Energy= 2572.04576106 a.u.

Potential Energy= -5146.00749777 a.u.

Virial Ratio = -2.00074492

***** TESTING *****

1.0 - <1s 1s> = -0.1468E-04

1.0 - <2s 2s> = -0.1248E-04

1.0 - <3s 3s> = 0.5755E-05

1.0 - <4s 4s> = -0.1063E-04

1.0 - <2p 2p> = -0.3904E-05

1.0 - <3p 3p> = -0.9770E-05

1.0 - <4p 4p> = -0.4634E-05

1.0 - <3d 3d> = 0.1566E-05

<1s 2s> = 0.5069E-05

<1s 3s> = 0.3647E-05

<2s 3s> = 0.6821E-05

<1s 4s> = 0.3378E-06

<2s 4s> = 0.6467E-05

<3s 4s> = 0.6080E-06

<2p 3p> = -0.1842E-04

<2p 4p> = -0.7532E-05

<3p 4p> = -0.3464E-05

RETURN