RETURN

(1s 2 2s 2 2p 6 3s 2 3p 5 ) 2 D             Cl 0

F( r ) = Σ j   C j   S nl ( α j ,r) Y l,m ( r )

Table 2231.

N.V.Novikov // Wave Function Value Database;

http://cdfe.sinp.msu.ru/services/wftables/

j S nl j j ,r) C j
nl j α j 3p- electron
1 2p 5.530095 .35994819
2 2p 1.343582 -.79964503
3 3p 2.672903 -.25251981
4 2p 13.498693 .01725081
5 4p 9.124783 -.04156007
6 4p 1.202745 -.04280629
7 5p 41.675379 -.00009276
8 2p 54.444972 .00000699
ORB.ENERGY,a.u. -.592220
NORM 1.000000
< R > 1.842028
< R2 > 4.059238
< 1/R > .733287
< 1/R**2 > 1.201129


j S nl j j ,r) C j
nl j α j 3s- electron
1 1s 7.275262 -.07259136
2 1s 12.785913 .15774547
3 2s 5.682536 -.37431572
4 3s 2.387678 .81010169
5 4s 4.269343 .18216125
6 3s 18.753455 .00317753
7 5s 2.082535 .11777615
8 4s 55.029052 -.00005566
9 2s 1.088831 .02202356
ORB.ENERGY,a.u. -1.213500
NORM 1.000000
< R > 1.555630
< R2 > 2.812961
< 1/R > .874884
< 1/R**2 > 4.434406


j S nl j j ,r) C j
nl j α j 2p- electron
1 2p 9.400578 .46565275
2 3p 7.269315 .51306971
3 4p 5.784732 .11722478
4 5p 3.758102 .00354550
5 2p 19.435925 .00432218
6 5p 37.834270 -.00021326
7 3p 1.411176 .00088740
8 4p 104.639366 .00000322
9 3p 29.671396 -.00014326
ORB.ENERGY,a.u. -7.865700
NORM 1.000000
< R > .405715
< R2 > .204326
< 1/R > 3.201537
< 1/R**2 > 14.277858


j S nl j j ,r) C j
nl j α j 2s- electron
1 1s 13.762261 .37468992
2 2s 6.929779 -.76813718
3 3s 6.421334 -.16191874
4 4s 28.155942 .00174243
5 2s 4.850007 -.19757210
6 3s 17.519556 .00668455
7 4s 3.412881 -.00190059
8 5s 2.365891 -.00036091
ORB.ENERGY,a.u. -10.336000
NORM 1.000000
< R > .441714
< R2 > .231193
< 1/R > 3.314397
< 1/R**2 > 45.207783


j S nl j j ,r) C j
nl j α j 1s- electron
1 1s 16.576986 1.01113009
2 2s 20.740863 -.01850808
3 3s 15.037462 .01710616
4 4s 62.387259 -.00037410
5 4s 8.181073 .00126121
6 5s 80.809729 .00010674
7 5s 8.258372 -.00054870
8 2s 28.327470 -.00339194
9 2s 158.200075 .00000233
10 3s 2.126359 -.00002598
ORB.ENERGY,a.u. -104.100000
NORM 1.000000
< R > .091295
< R2 > .011200
< 1/R > 16.559693
< 1/R**2 > 552.979492


Total Energy= -459.48207432 a.u.

Kinetic Energy= 459.48208323 a.u.

Potential Energy= -918.96415755 a.u.

Virial Ratio = -1.99999998

***** TESTING *****

1.0 - <3p 3p> = .2890E-07

1.0 - <3s 3s> = -.8395E-07

1.0 - <2p 2p> = .1474E-07

1.0 - <2s 2s> = -.1293E-08

1.0 - <1s 1s> = -.1282E-07

<3p 2p> = -.1741E-07

<3s 2s> = .8754E-07

<3s 1s> = -.2431E-06

<2s 1s> = .3691E-07

RETURN