(1s 2 2s 2 2p 6 3s 2 3p 3 4p 1 ) 3 P S 0
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3141.
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 | 4p- electron | |
| 1 | 2p | .363434 | .83635227 |
| 2 | 5p | 1.641919 | .00040499 |
| 3 | 4p | 3.363550 | -.06261669 |
| 4 | 2p | 6.830176 | .02433635 |
| 5 | 5p | 2.323055 | -.05562322 |
| 6 | 3p | 9.648644 | -.00332943 |
| 7 | 3p | .982076 | -.28750839 |
| 8 | 4p | .495234 | .35347951 |
| 9 | 4p | 33.316670 | -.00002347 |
| ORB.ENERGY,a.u. | -.082771 | ||
| NORM | .999999 | < R > | 8.573876 | < R2 > | 82.342984 | < 1/R > | .134251 | < 1/R**2 > | .028487 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 6.195774 | .34419152 |
| 2 | 2p | 1.384897 | -.88260175 |
| 3 | 3p | 9.576565 | -.04006483 |
| 4 | 5p | 6.731138 | .06384473 |
| 5 | 4p | 27.614848 | -.00042491 |
| 6 | 5p | 2.200303 | -.03119799 |
| 7 | 4p | 2.799160 | -.16272523 |
| 8 | 3p | .429367 | .02203158 |
| 9 | 5p | 71.426499 | -.00001138 |
| 10 | 2p | 103.701520 | .00000087 |
| ORB.ENERGY,a.u. | -.331140 | ||
| NORM | 1.000000 | < R > | 1.873599 | < R2 > | 4.100256 | < 1/R > | .706637 | < 1/R**2 > | 1.097660 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 1.055899 | .55892035 |
| 2 | 1s | 12.589202 | .10230433 |
| 3 | 2s | 4.757212 | -.49774584 |
| 4 | 3s | 2.186633 | .54662224 |
| 5 | 4s | 3.809520 | .10166170 |
| 6 | 2s | 7.743690 | -.10048472 |
| 7 | 4s | 24.480361 | .00091942 |
| 8 | 2s | 24.278641 | -.00047545 |
| 9 | 5s | 1.448159 | -.02967065 |
| ORB.ENERGY,a.u. | -.897360 | ||
| NORM | 1.000000 | < R > | 1.660470 | < R2 > | 3.178843 | < 1/R > | .812785 | < 1/R**2 > | 3.787673 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 8.946341 | .44314478 |
| 2 | 3p | 6.916217 | .50876866 |
| 3 | 4p | 5.544297 | .15038482 |
| 4 | 5p | 4.020772 | .00651513 |
| 5 | 2p | 21.378770 | .00243168 |
| 6 | 3p | 49.702220 | .00002861 |
| 7 | 4p | 1.719225 | .00021991 |
| 8 | 5p | 60.915651 | .00001792 |
| ORB.ENERGY,a.u. | -6.523900 | ||
| NORM | 1.000000 | < R > | .440828 | < R2 > | .241778 | < 1/R > | 2.955338 | < 1/R**2 > | 12.208709 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.924484 | .37010003 |
| 2 | 2s | 6.883674 | -.73720738 |
| 3 | 3s | 6.024008 | -.38884644 |
| 4 | 4s | 4.884277 | -.02956973 |
| 5 | 3s | 15.819185 | .00936525 |
| 6 | 4s | 26.703697 | .00176242 |
| 7 | 5s | 2.587921 | -.00051641 |
| ORB.ENERGY,a.u. | -8.792300 | ||
| NORM | 1.000000 | < R > | .475551 | < R2 > | .268242 | < 1/R > | 3.074532 | < 1/R**2 > | 38.930480 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.563572 | 1.01357539 |
| 2 | 2s | 18.224765 | -.01501440 |
| 3 | 3s | 14.022710 | .01729039 |
| 4 | 4s | 62.613386 | -.00035957 |
| 5 | 4s | 6.672118 | .00185241 |
| 6 | 5s | 82.266190 | .00011291 |
| 7 | 5s | 7.109538 | -.00118484 |
| 8 | 2s | 23.677743 | -.00960519 |
| 9 | 2s | 211.887894 | .00000080 |
| 10 | 3s | 1.591091 | -.00001056 |
| ORB.ENERGY,a.u. | -91.231000 |
| NORM | 1.000000 | < R > | .097148 | < R2 > | .012686 | < 1/R > | 15.566692 | < 1/R**2 > | 488.818139 |
Total Energy= -397.25747383 a.u.
Kinetic Energy= 397.25120443 a.u.
Potential Energy= -794.50867826 a.u.
Virial Ratio = -2.00001578