RETURN

(4p 4 ) 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 30.564000 0.790020 0.345080 -0.133680 -0.038360
2 1s 38.620500 0.221580 -0.000310 -0.000390 0.001750
3 2s 26.335900 -0.014020 0.168510 -0.074880 -0.017690
4 2s 14.909300 0.007210 -0.986120 0.421180 0.109240
5 3s 13.487900 -0.003370 -0.219600 0.274390 0.090530
6 3s 8.161330 0.000990 -0.017650 -0.483880 -0.167500
7 3s 5.546450 -0.000440 0.001970 -0.736070 -0.224740
8 4s 3.040510 0.000120 -0.000540 -0.014110 0.478380
9 4s 1.950990 -0.000080 0.000360 0.005130 0.513920
10 4s 1.223550 0.000030 -0.000120 -0.001630 0.152110
ORB.ENERGY,a.u. -432.322100 -56.045680 -7.764710 -0.438290
NORM 0.999987 0.999976 0.999991 0.999991
< R > 0.046363 0.205960 0.605961 2.096492
< R2 > 0.002880 0.049963 0.422163 5.128289
< 1/R > 32.504286 7.192046 2.332134 0.621011
< 1/R**2 > 2123.250106 211.025561 33.165937 2.585698
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 14.468000 0.788100 0.319730 0.065860
2 2p 22.875400 0.096480 0.034050 0.005740
3 3p 13.562600 0.121540 0.113120 0.019980
4 3p 8.399150 0.039940 -0.335180 -0.065410
5 3p 5.592730 -0.012650 -0.731320 -0.179810
6 4p 4.353790 0.004600 -0.097210 0.028920
7 4p 2.432000 -0.001460 -0.001100 0.421990
8 4p 1.476000 0.000690 -0.000610 0.465280
9 4p 0.849400 -0.000210 0.000020 0.266330
ORB.ENERGY,a.u. -49.889980 -5.616580 -0.073270
NORM 1.000015 1.000005 0.999994
< R > 0.178760 0.620252 2.905981
< R2 > 0.039072 0.450819 10.374703
< 1/R > 7.134755 2.207104 0.456308
< 1/R**2 > 69.382012 10.555685 0.555529
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 4.236640 0.475540
2 3d 2.574930 0.122420
3 3d 6.571310 0.282130
4 3d 9.035440 0.215450
5 3d 15.302500 0.029530
ORB.ENERGY,a.u. -1.848390
NORM 0.999999
< R > 0.669918
< R2 > 0.560724
< 1/R > 1.910616
< 1/R**2 > 4.812506

Total Energy= -2235.86296672 a.u.

Kinetic Energy= 2232.90293859 a.u.

Potential Energy= -4468.76590531 a.u.

Virial Ratio = -2.00132564

***** TESTING *****

1.0 - <1s 1s> = 0.1302E-04

1.0 - <2s 2s> = 0.2429E-04

1.0 - <3s 3s> = 0.8936E-05

1.0 - <4s 4s> = 0.9106E-05

1.0 - <2p 2p> = -0.1533E-04

1.0 - <3p 3p> = -0.4954E-05

1.0 - <4p 4p> = 0.6012E-05

1.0 - <3d 3d> = 0.6256E-06

<1s 2s> = -0.7286E-05

<1s 3s> = 0.8070E-06

<2s 3s> = 0.4865E-06

<1s 4s> = 0.8336E-05

<2s 4s> = -0.8482E-05

<3s 4s> = 0.8690E-06

<2p 3p> = -0.3618E-05

<2p 4p> = 0.6170E-05

<3p 4p> = -0.1085E-04

RETURN