(1s 2 2s 2 2p 2 ) 3 P S 10+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3121.
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 | 6.514524 | 1.09089168 |
| 2 | 3p | 8.314939 | -.10756336 |
| 3 | 2p | 15.704285 | .01449278 |
| 4 | 5p | 19.468785 | .00244920 |
| 5 | 4p | 34.126925 | -.00016536 |
| 6 | 5p | 6.748214 | .01266258 |
| 7 | 4p | 6.139894 | -.00515424 |
| ORB.ENERGY,a.u. | -18.563000 | ||
| NORM | 1.000000 | < R > | .378022 | < R2 > | .173390 | < 1/R > | 3.353388 | < 1/R**2 > | 15.268068 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.565453 | .37908013 |
| 2 | 2s | 6.224241 | -.82665310 |
| 3 | 3s | 7.973130 | -.28748269 |
| 4 | 4s | 29.980576 | .00102545 |
| 5 | 5s | 17.549239 | -.00838944 |
| 6 | 5s | 9.979476 | .02734458 |
| ORB.ENERGY,a.u. | -19.943000 | ||
| NORM | 1.000000 | < R > | .433006 | < R2 > | .219707 | < 1/R > | 3.386672 | < 1/R**2 > | 46.536833 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.217204 | .94600104 |
| 2 | 1s | 23.782571 | .05423077 |
| 3 | 2s | 11.880266 | .01713035 |
| 4 | 3s | 16.501425 | -.01289154 |
| 5 | 4s | 68.538638 | -.00034780 |
| 6 | 5s | 8.260870 | .00132009 |
| 7 | 5s | 92.780039 | .00012435 |
| 8 | 3s | 6.415169 | -.00189412 |
| ORB.ENERGY,a.u. | -106.510000 |
| NORM | 1.000000 | < R > | .096557 | < R2 > | .012497 | < 1/R > | 15.626889 | < 1/R**2 > | 491.747168 |
Total Energy= -334.92887749 a.u.
Kinetic Energy= 334.92888683 a.u.
Potential Energy= -669.85776432 a.u.
Virial Ratio = -1.99999997