RETURN

(4p 3 ) 4 S       Z=33       As 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 31.346000 0.809440 0.352970 -0.136760 -0.036780
2 1s 38.607700 0.185900 -0.015480 0.005500 0.000860
3 2s 26.267300 0.009490 0.181890 -0.080330 -0.023030
4 2s 14.948900 -0.000690 -0.989890 0.423230 0.118430
5 3s 13.453600 0.001210 -0.221380 0.275790 0.085970
6 3s 8.139940 -0.000830 -0.017250 -0.493560 -0.161710
7 3s 5.531930 0.000390 0.002090 -0.727630 -0.245750
8 4s 3.148670 -0.000140 -0.000650 -0.013530 0.451020
9 4s 2.015570 0.000120 0.000500 0.004830 0.545250
10 4s 1.422360 -0.000050 -0.000200 -0.001780 0.137650
ORB.ENERGY,a.u. -432.585800 -56.309820 -8.029620 -0.685890
NORM 0.999993 0.999999 1.000006 0.999997
< R > 0.046363 0.205962 0.605955 2.029229
< R2 > 0.002879 0.049963 0.422146 4.742517
< 1/R > 32.504860 7.192407 2.332306 0.637612
< 1/R**2 > 2123.183294 211.038730 33.170755 2.735544
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 14.054600 0.832840 0.338870 0.077350
2 2p 22.784300 0.101920 0.035890 0.007360
3 3p 13.528300 0.062780 0.088380 0.019320
4 3p 8.377240 0.046540 -0.336760 -0.080040
5 3p 5.578210 -0.016550 -0.730400 -0.194300
6 4p 4.342440 0.006120 -0.094520 0.023310
7 4p 2.425670 -0.002050 -0.001360 0.508660
8 4p 1.451400 0.001090 -0.000100 0.536550
9 4p 0.918980 -0.000390 0.000040 0.050440
ORB.ENERGY,a.u. -50.153750 -5.880680 -0.369460
NORM 0.999989 0.999992 0.999994
< R > 0.178754 0.620223 2.512130
< R2 > 0.039071 0.450750 7.369932
< 1/R > 7.134584 2.207094 0.509986
< 1/R**2 > 69.381978 10.555791 0.686315
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 4.156700 0.448740
2 3d 2.564200 0.114660
3 3d 6.361700 0.306000
4 3d 9.091750 0.228550
5 3d 15.546100 0.027100
ORB.ENERGY,a.u. -2.112620
NORM 0.999999
< R > 0.667465
< R2 > 0.556693
< 1/R > 1.917736
< 1/R**2 > 4.847794

Total Energy= -2235.88434029 a.u.

Kinetic Energy= 2234.23317173 a.u.

Potential Energy= -4470.11751202 a.u.

Virial Ratio = -2.00073903

***** TESTING *****

1.0 - <1s 1s> = 0.6997E-05

1.0 - <2s 2s> = 0.1158E-05

1.0 - <3s 3s> = -0.6399E-05

1.0 - <4s 4s> = 0.3231E-05

1.0 - <2p 2p> = 0.1090E-04

1.0 - <3p 3p> = 0.7996E-05

1.0 - <4p 4p> = 0.5968E-05

1.0 - <3d 3d> = 0.9212E-06

<1s 2s> = 0.3277E-05

<1s 3s> = 0.1118E-05

<2s 3s> = -0.7103E-05

<1s 4s> = 0.1460E-04

<2s 4s> = -0.1051E-04

<3s 4s> = -0.4434E-05

<2p 3p> = 0.5566E-05

<2p 4p> = 0.2418E-05

<3p 4p> = 0.1003E-04

RETURN