RETURN

(4p 2 ) 3 P       Z=33       As +

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 31.383300 0.812650 0.353200 -0.137110 -0.040510
2 1s 38.653600 0.182170 -0.016080 0.005910 0.002460
3 2s 26.298700 0.010220 0.181310 -0.079780 -0.022180
4 2s 14.930800 -0.000900 -0.990410 0.422880 0.120850
5 3s 13.469300 0.001340 -0.219090 0.275180 0.093840
6 3s 8.149710 -0.000890 -0.018160 -0.490070 -0.175000
7 3s 5.538570 0.000430 0.002450 -0.730580 -0.250690
8 4s 3.161960 -0.000160 -0.000820 -0.014020 0.438930
9 4s 2.093930 0.000130 0.000600 0.005100 0.601170
10 4s 1.424050 -0.000050 -0.000210 -0.001550 0.079980
ORB.ENERGY,a.u. -432.959040 -56.680450 -8.399030 -1.003110
NORM 1.000009 1.000004 0.999995 0.999988
< R > 0.046364 0.205958 0.605839 1.949941
< R2 > 0.002880 0.049961 0.421962 4.341975
< 1/R > 32.505403 7.192592 2.332676 0.661686
< 1/R**2 > 2123.217008 211.045308 33.181734 2.975924
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 14.037700 0.837170 0.340600 0.086180
2 2p 22.837300 0.100850 0.035460 0.007770
3 3p 13.544000 0.058410 0.086130 0.019580
4 3p 8.387250 0.047870 -0.332190 -0.084570
5 3p 5.584850 -0.017260 -0.734850 -0.218720
6 4p 4.304570 0.006560 -0.094830 0.032680
7 4p 2.415520 -0.002650 0.000110 0.562030
8 4p 1.535330 0.001640 -0.001030 0.497010
9 4p 1.032060 -0.000590 0.000290 0.005920
ORB.ENERGY,a.u. -50.524020 -6.248400 -0.673390
NORM 0.999991 1.000003 0.999992
< R > 0.178755 0.620367 2.322690
< R2 > 0.039072 0.450990 6.202324
< 1/R > 7.134597 2.206715 0.548684
< 1/R**2 > 69.382661 10.552597 0.805256
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 4.216110 0.464650
2 3d 2.629250 0.120580
3 3d 6.561990 0.295830
4 3d 9.102600 0.214150
5 3d 15.416100 0.028560
ORB.ENERGY,a.u. -2.480980
NORM 1.000006
< R > 0.666497
< R2 > 0.554378
< 1/R > 1.919161
< 1/R**2 > 4.853161

Total Energy= -2235.55103424 a.u.

Kinetic Energy= 2233.90080012 a.u.

Potential Energy= -4469.45183435 a.u.

Virial Ratio = -2.00073872

***** TESTING *****

1.0 - <1s 1s> = -0.8858E-05

1.0 - <2s 2s> = -0.3907E-05

1.0 - <3s 3s> = 0.4904E-05

1.0 - <4s 4s> = 0.1223E-04

1.0 - <2p 2p> = 0.8733E-05

1.0 - <3p 3p> = -0.3491E-05

1.0 - <4p 4p> = 0.7596E-05

1.0 - <3d 3d> = -0.6158E-05

<1s 2s> = -0.1484E-05

<1s 3s> = -0.8233E-05

<2s 3s> = 0.2208E-05

<1s 4s> = -0.2835E-05

<2s 4s> = -0.4433E-05

<3s 4s> = 0.8478E-05

<2p 3p> = 0.2064E-05

<2p 4p> = -0.3080E-05

<3p 4p> = 0.1817E-04

RETURN