(1s 2 2s 2 2p 1 3p 1 ) 3 D S 10+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3231.
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 | 3p- electron | |
| 1 | 2p | 5.294224 | .69967096 |
| 2 | 3p | 3.829039 | -1.36597985 |
| 3 | 2p | 10.858218 | .06164788 |
| 4 | 4p | 13.493417 | .01249911 |
| 5 | 5p | 3.507550 | .02048223 |
| 6 | 4p | 2.995050 | -.01253310 |
| 7 | 5p | 41.620260 | -.00009658 |
| ORB.ENERGY,a.u. | -7.510600 | ||
| NORM | 1.000000 | < R > | 1.021615 | < R2 > | 1.195552 | < 1/R > | 1.337237 | < 1/R**2 > | 3.681495 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 6.696354 | 1.07405587 |
| 2 | 3p | 8.068003 | -.08922699 |
| 3 | 2p | 16.476220 | .01210133 |
| 4 | 5p | 19.917584 | .00172712 |
| 5 | 4p | 31.608585 | -.00024454 |
| 6 | 5p | 6.906027 | .00807104 |
| 7 | 5p | 94.791928 | -.00000133 |
| 8 | 4p | 6.126458 | -.00100636 |
| ORB.ENERGY,a.u. | -19.660000 | ||
| NORM | 1.000000 | < R > | .366722 | < R2 > | .162762 | < 1/R > | 3.444867 | < 1/R**2 > | 16.042184 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.770611 | .37741233 |
| 2 | 2s | 6.096686 | -.81091984 |
| 3 | 3s | 8.810725 | -.28343177 |
| 4 | 4s | 29.682027 | .00131753 |
| 5 | 5s | 17.078824 | -.00928189 |
| 6 | 5s | 7.011358 | .01483226 |
| ORB.ENERGY,a.u. | -19.943000 | ||
| NORM | 1.000000 | < R > | .425857 | < R2 > | .212298 | < 1/R > | 3.448534 | < 1/R**2 > | 48.115480 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.183538 | .93103245 |
| 2 | 1s | 23.258048 | .06613296 |
| 3 | 2s | 14.098653 | .02014440 |
| 4 | 3s | 17.339083 | -.01468009 |
| 5 | 4s | 83.867450 | -.00004795 |
| 6 | 5s | 37.062179 | .00084165 |
| ORB.ENERGY,a.u. | -106.510000 |
| NORM | 1.000000 | < R > | .096402 | < R2 > | .012448 | < 1/R > | 15.642804 | < 1/R**2 > | 492.522826 |
Total Energy= -323.80959099 a.u.
Kinetic Energy= 323.88635786 a.u.
Potential Energy= -647.69594885 a.u.
Virial Ratio = -1.99976298