(1s 2 2s 2 2p 1 4p 1 ) 3 D F 3+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3241.
N.V.Novikov // Wave Function Value Database;
http://cdfe.sinp.msu.ru/services/wftables/
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 4p- electron | |
| 1 | 2p | 2.553652 | .34383340 |
| 2 | 3p | 1.262611 | -1.73512737 |
| 3 | 4p | 1.097288 | 2.07184553 |
| 4 | 5p | 4.978140 | -.02781320 |
| 5 | 2p | 6.246553 | .02707415 |
| 6 | 4p | 16.387907 | -.00061678 |
| 7 | 3p | 28.144798 | -.00003837 |
| ORB.ENERGY,a.u. | -.590340 | ||
| NORM | 1.000001 | < R > | 4.873733 | < R2 > | 26.829818 | < 1/R > | .285939 | < 1/R**2 > | .232239 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 3.092501 | .85462445 |
| 2 | 2p | 4.875604 | .15091352 |
| 3 | 2p | 10.388567 | .00820407 |
| 4 | 3p | 5.197589 | -.00413939 |
| 5 | 4p | 2.999900 | .01570225 |
| 6 | 4p | 15.785324 | -.00064310 |
| ORB.ENERGY,a.u. | -3.922000 | ||
| NORM | 1.000000 | < R > | .765089 | < R2 > | .714442 | < 1/R > | 1.669507 | < 1/R**2 > | 3.823949 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 8.084588 | .30743205 |
| 2 | 2s | 2.889645 | -.78801795 |
| 3 | 3s | 4.663987 | -.27063749 |
| 4 | 4s | 16.631930 | .00225326 |
| 5 | 5s | 9.221844 | -.01760847 |
| 6 | 5s | 3.341232 | .02596903 |
| 7 | 4s | 36.443591 | .00003203 |
| 8 | 4s | 1.203791 | .00035587 |
| ORB.ENERGY,a.u. | -4.533500 | ||
| NORM | 1.000000 | < R > | .844689 | < R2 > | .838969 | < 1/R > | 1.708826 | < 1/R**2 > | 11.833705 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 3.474745 | .00129103 |
| 2 | 1s | 8.052636 | .85107150 |
| 3 | 1s | 12.614015 | .14429307 |
| 4 | 2s | 11.018387 | .02092595 |
| 5 | 3s | 9.844675 | -.01578922 |
| 6 | 4s | 15.794964 | .00482191 |
| 7 | 5s | 28.984074 | .00026396 |
| ORB.ENERGY,a.u. | -30.269000 |
| NORM | 1.000000 | < R > | .174852 | < R2 > | .041077 | < 1/R > | 8.656737 | < 1/R**2 > | 151.530423 |
Total Energy= -92.70849872 a.u.
Kinetic Energy= 92.71701961 a.u.
Potential Energy= -185.42551832 a.u.
Virial Ratio = -1.99990810