(1s 2 2s 2 2p 3 5d 1 ) 3 D Si 6+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3252.
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 | 5d- electron | |
| 1 | 3d | 1.839476 | 1.40980032 |
| 2 | 4d | 1.434595 | -5.05565554 |
| 3 | 5d | 1.400757 | 4.41093214 |
| 4 | 3d | 4.966724 | .03555416 |
| 5 | 5d | 7.452874 | -.00964129 |
| 6 | 4d | 20.323909 | .00015481 |
| 7 | 5d | 1.127939 | -.02659372 |
| 8 | 4d | 49.337307 | .00001176 |
| ORB.ENERGY,a.u. | -.996960 | ||
| NORM | 1.000000 | < R > | 4.828152 | < R2 > | 26.495957 | < 1/R > | .290358 | < 1/R**2 > | .177247 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 5.252404 | 1.36113956 |
| 2 | 3p | 6.698631 | -.45597979 |
| 3 | 4p | 8.176196 | .09044850 |
| 4 | 5p | 23.427256 | -.00261953 |
| 5 | 4p | 3.471718 | .01001108 |
| 6 | 4p | 30.508195 | -.00137282 |
| 7 | 5p | 3.602574 | -.00521541 |
| 8 | 3p | 2.022502 | .00009268 |
| 9 | 3p | 43.183917 | -.00011543 |
| ORB.ENERGY,a.u. | -10.841000 | ||
| NORM | 1.000000 | < R > | .462595 | < R2 > | .261387 | < 1/R > | 2.762026 | < 1/R**2 > | 10.454843 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 11.215316 | .39019276 |
| 2 | 2s | 5.855514 | -.85225258 |
| 3 | 3s | 5.543776 | -.28649484 |
| 4 | 4s | 23.206898 | .00225540 |
| 5 | 3s | 13.348114 | .01588564 |
| 6 | 5s | 5.607303 | -.01203763 |
| ORB.ENERGY,a.u. | -10.422000 | ||
| NORM | 1.000000 | < R > | .519748 | < R2 > | .317793 | < 1/R > | 2.808326 | < 1/R**2 > | 32.167103 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 13.171170 | .92665497 |
| 2 | 1s | 20.337181 | .07189783 |
| 3 | 2s | 11.821930 | .01816809 |
| 4 | 3s | 16.611256 | -.01485369 |
| 5 | 4s | 25.876465 | .00300437 |
| 6 | 5s | 47.949416 | .00008442 |
| 7 | 5s | 10.083486 | .00071464 |
| ORB.ENERGY,a.u. | -74.117000 |
| NORM | 1.000000 | < R > | .110996 | < R2 > | .016539 | < 1/R > | 13.614088 | < 1/R**2 > | 373.771172 |
Total Energy= -263.64107177 a.u.
Kinetic Energy= 263.62580190 a.u.
Potential Energy= -527.26687367 a.u.
Virial Ratio = -2.00005792