RETURN

(4p 5 ) 2 P       Z=34       Se -

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 31.691000 0.838030 0.346680 -0.132990 -0.037580
2 1s 40.789100 0.175860 -0.002840 -0.001240 -0.000530
3 2s 27.227900 -0.018220 0.170420 -0.080160 -0.023270
4 2s 15.103700 0.010100 -1.031800 0.453900 0.130520
5 3s 13.647500 -0.005660 -0.169650 0.259820 0.086210
6 3s 8.436950 0.002220 -0.017570 -0.511340 -0.174370
7 3s 5.764020 -0.001040 0.002470 -0.722330 -0.255720
8 4s 3.338590 0.000330 -0.000740 -0.008990 0.454520
9 4s 2.219790 -0.000230 0.000520 0.001480 0.504130
10 4s 1.447240 0.000080 -0.000160 -0.000500 0.192840
ORB.ENERGY,a.u. -460.564770 -60.366560 -8.629350 -0.559680
NORM 1.000001 1.000000 1.000001 1.000007
< R > 0.044978 0.199332 0.581578 1.924099
< R2 > 0.002710 0.046791 0.388513 4.296335
< 1/R > 33.502662 7.434244 2.432924 0.678682
< 1/R**2 > 2255.484488 225.397785 36.116083 3.162474
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 14.891600 0.791070 0.326290 0.074260
2 2p 23.428200 0.099840 0.035550 0.007030
3 3p 14.107900 0.113050 0.110210 0.023450
4 3p 8.710820 0.041950 -0.333060 -0.076680
5 3p 5.844050 -0.013980 -0.741100 -0.200000
6 4p 4.582600 0.005060 -0.086570 0.023680
7 4p 2.662110 -0.001560 -0.001930 0.469920
8 4p 1.561570 0.000640 -0.000650 0.488940
9 4p 0.893820 -0.000200 -0.000140 0.196390
ORB.ENERGY,a.u. -53.966930 -6.359710 -0.101230
NORM 0.999992 1.000006 1.000006
< R > 0.172755 0.592285 2.566534
< R2 > 0.036478 0.410453 8.042637
< 1/R > 7.379073 2.311219 0.517482
< 1/R**2 > 74.176523 11.550351 0.730599
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 4.614720 0.482710
2 3d 2.863740 0.121330
3 3d 7.148410 0.297180
4 3d 9.712510 0.185690
5 3d 15.809300 0.028950
ORB.ENERGY,a.u. -2.347620
NORM 0.999988
< R > 0.622540
< R2 > 0.480278
< 1/R > 2.039440
< 1/R**2 > 5.442566

Total Energy= -2401.68013245 a.u.

Kinetic Energy= 2399.88414473 a.u.

Potential Energy= -4801.56427718 a.u.

Virial Ratio = -2.00074836

***** TESTING *****

1.0 - <1s 1s> = -0.1117E-05

1.0 - <2s 2s> = -0.9107E-07

1.0 - <3s 3s> = -0.1354E-05

1.0 - <4s 4s> = -0.7213E-05

1.0 - <2p 2p> = 0.8417E-05

1.0 - <3p 3p> = -0.5609E-05

1.0 - <4p 4p> = -0.6293E-05

1.0 - <3d 3d> = 0.1193E-04

<1s 2s> = -0.4316E-05

<1s 3s> = 0.1144E-04

<2s 3s> = 0.1918E-05

<1s 4s> = 0.7825E-05

<2s 4s> = -0.6334E-05

<3s 4s> = -0.1834E-05

<2p 3p> = 0.4293E-05

<2p 4p> = -0.4079E-06

<3p 4p> = -0.1036E-04

RETURN