(1s 2 2s 2 2p 5 ) 2 P Si 5+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2121.
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 | 2p- electron | |
| 1 | 2p | 4.027401 | .45218449 |
| 2 | 2p | 6.038722 | .70619448 |
| 3 | 3p | 8.264515 | -.17849771 |
| 4 | 4p | 11.414354 | .02330320 |
| 5 | 5p | 5.900923 | .03004813 |
| 6 | 5p | 37.498013 | -.00012069 |
| ORB.ENERGY,a.u. | -7.487200 | ||
| NORM | 1.000000 | < R > | .506422 | < R2 > | .317815 | < 1/R > | 2.565199 | < 1/R**2 > | 9.182166 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 11.361322 | .36305951 |
| 2 | 2s | 5.658999 | -.83496215 |
| 3 | 3s | 4.820371 | -.31087062 |
| 4 | 4s | 22.644200 | .00208319 |
| 5 | 3s | 14.032839 | .01141315 |
| 6 | 5s | 5.357569 | .00866396 |
| 7 | 4s | 2.982799 | -.00021033 |
| ORB.ENERGY,a.u. | -9.180700 | ||
| NORM | 1.000000 | < R > | .546876 | < R2 > | .354140 | < 1/R > | 2.664998 | < 1/R**2 > | 29.182562 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 13.196709 | .91955233 |
| 2 | 1s | 19.920612 | .07568010 |
| 3 | 2s | 10.827675 | .01961652 |
| 4 | 3s | 16.608725 | -.01085123 |
| 5 | 4s | 25.900078 | .00264165 |
| 6 | 5s | 44.355804 | .00011232 |
| 7 | 4s | 7.917817 | .00096787 |
| ORB.ENERGY,a.u. | -72.079000 |
| NORM | 1.000000 | < R > | .111307 | < R2 > | .016654 | < 1/R > | 13.590462 | < 1/R**2 > | 372.775106 |
Total Energy= -279.10198477 a.u.
Kinetic Energy= 279.10198678 a.u.
Potential Energy= -558.20397155 a.u.
Virial Ratio = -1.99999999