(1s 2 2s 1 3s 1 ) 3 S N 3+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3030.
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 | 3s- electron | |
| 1 | 1s | 5.755931 | .15699275 |
| 2 | 2s | 2.087856 | -.73611693 |
| 3 | 3s | 1.421169 | 1.49994392 |
| 4 | 4s | 3.375808 | -.09755715 |
| 5 | 5s | 6.084599 | -.03180565 |
| 6 | 4s | 12.664202 | .00245878 |
| 7 | 5s | 1.523618 | -.11931726 |
| 8 | 5s | 37.726903 | .00004383 |
| ORB.ENERGY,a.u. | -1.112800 | ||
| NORM | 1.000001 | < R > | 2.743041 | < R2 > | 8.478160 | < 1/R > | .505699 | < 1/R**2 > | 1.473808 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 5.834361 | .35570203 |
| 2 | 2s | 2.685372 | -.85963398 |
| 3 | 3s | 3.204748 | -.23954242 |
| 4 | 4s | 7.944550 | .03029507 |
| 5 | 3s | 9.273181 | .01260797 |
| 6 | 5s | 5.052620 | -.01155452 |
| 7 | 5s | 2.618992 | -.01618005 |
| 8 | 5s | 16.435859 | .00099626 |
| 9 | 4s | 2.055768 | .00533790 |
| ORB.ENERGY,a.u. | -3.187700 | ||
| NORM | 1.000000 | < R > | 1.050628 | < R2 > | 1.288756 | < 1/R > | 1.374595 | < 1/R**2 > | 7.637721 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 6.266983 | .89310919 |
| 2 | 1s | 9.994517 | .11414426 |
| 3 | 2s | 4.268545 | .02229496 |
| 4 | 3s | 6.847702 | -.02389160 |
| 5 | 4s | 12.625099 | .00432471 |
| 6 | 5s | 6.208834 | -.00548497 |
| 7 | 5s | 42.207955 | -.00005416 |
| 8 | 5s | 1.822243 | -.00039120 |
| ORB.ENERGY,a.u. | -17.948000 |
| NORM | 1.000000 | < R > | .227063 | < R2 > | .069335 | < 1/R > | 6.675960 | < 1/R**2 > | 90.315282 |
Total Energy= -49.42426853 a.u.
Kinetic Energy= 49.43915348 a.u.
Potential Energy= -98.86342201 a.u.
Virial Ratio = -1.99969892