RETURN

(1s 2 2s 2 2p 5 4d 1 ) 3 D             Al 3+

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

Table 3242.

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 4d- electron
1 3d 1.155263 1.31607316
2 4d 1.005898 -1.83561929
3 3d 4.408214 .03393731
4 4d 2.846680 .03268140
5 5d 7.114692 -.00270727
6 4d 26.881359 .00002513
ORB.ENERGY,a.u. -.513410
NORM 1.000001
< R > 5.051765
< R2 > 29.372908
< 1/R > .267798
< 1/R**2 > .123360


j S nl j j ,r) C j
nl j α j 2p- electron
1 2p 3.830769 1.30253790
2 3p 4.556521 -.39394699
3 2p 9.522067 .08741964
4 4p 11.198355 .01870436
5 5p 78.188473 .00000987
6 5p 2.621498 .01275137
7 4p 2.272559 -.01369481
ORB.ENERGY,a.u. -5.280800
NORM 1.000000
< R > .565611
< R2 > .398406
< 1/R > 2.309373
< 1/R**2 > 7.486013


j S nl j j ,r) C j
nl j α j 2s- electron
1 1s 10.642896 .34933941
2 2s 5.139057 -.82801649
3 3s 4.358884 -.30207309
4 4s 16.595976 .00544501
5 3s 15.494347 .00650108
6 5s 33.837481 .00031477
7 5s 3.631698 -.00100193
ORB.ENERGY,a.u. -6.075600
NORM 1.000000
< R > .602138
< R2 > .430433
< 1/R > 2.416869
< 1/R**2 > 24.032254


j S nl j j ,r) C j
nl j α j 1s- electron
1 1s 12.197340 .91350021
2 1s 18.070603 .08416344
3 2s 6.986140 .01939686
4 3s 8.838265 -.02058709
5 4s 11.209433 .01068017
6 5s 31.084476 .00096763
7 4s 73.078768 -.00003921
ORB.ENERGY,a.u. -59.102000
NORM 1.000000
< R > .120144
< R2 > .019412
< 1/R > 12.596523
< 1/R**2 > 320.412540


Total Energy= -236.16186204 a.u.

Kinetic Energy= 236.15628932 a.u.

Potential Energy= -472.31815137 a.u.

Virial Ratio = -2.00002360

***** TESTING *****

1.0 - <4d 4d> = -.5759E-06

1.0 - <2p 2p> = .3031E-07

1.0 - <2s 2s> = -.3192E-07

1.0 - <1s 1s> = .2495E-07

<2s 1s> = .1289E-05

RETURN