(1s 2 2s 2 2p 3 ) 2 P Si 7+
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 | 5.109774 | 1.21103124 |
| 2 | 3p | 6.362207 | -.23809221 |
| 3 | 2p | 12.810427 | .02412117 |
| 4 | 4p | 14.722053 | .00532597 |
| 5 | 5p | 30.075700 | -.00030511 |
| 6 | 5p | 4.714652 | .00457447 |
| 7 | 4p | 2.302275 | -.00009781 |
| ORB.ENERGY,a.u. | -10.615000 | ||
| NORM | 1.000000 | < R > | .467060 | < R2 > | .267065 | < 1/R > | 2.743143 | < 1/R**2 > | 10.342991 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 11.286739 | .38698643 |
| 2 | 2s | 5.827622 | -.84177499 |
| 3 | 3s | 5.727547 | -.27932849 |
| 4 | 4s | 22.868040 | .00228034 |
| 5 | 3s | 13.805925 | .01335085 |
| 6 | 5s | 5.781619 | -.02495236 |
| ORB.ENERGY,a.u. | -11.734000 | ||
| NORM | 1.000000 | < R > | .519130 | < R2 > | .316994 | < 1/R > | 2.811838 | < 1/R**2 > | 32.242243 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 13.152613 | .92942020 |
| 2 | 1s | 20.665997 | .06980899 |
| 3 | 2s | 12.448013 | .01915688 |
| 4 | 3s | 16.378964 | -.01520435 |
| 5 | 5s | 33.565083 | .00108656 |
| 6 | 5s | 10.899033 | .00108012 |
| 7 | 4s | 83.507448 | -.00003052 |
| ORB.ENERGY,a.u. | -76.297000 |
| NORM | 1.000000 | < R > | .110986 | < R2 > | .016535 | < 1/R > | 13.614868 | < 1/R**2 > | 373.804255 |
Total Energy= -262.62543293 a.u.
Kinetic Energy= 262.07278939 a.u.
Potential Energy= -524.69822232 a.u.
Virial Ratio = -2.00210874