(1s 2 2s 2 2p 6 3s 2 4p 1 ) 2 P S 3+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2141.
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 | .762542 | .32536668 |
| 2 | 5p | 1.452517 | .88232637 |
| 3 | 4p | 2.609765 | -.55207004 |
| 4 | 2p | 7.117028 | .13477462 |
| 5 | 5p | 4.840013 | -.11418659 |
| 6 | 3p | 10.822301 | -.01229804 |
| 7 | 4p | 15.466755 | .00154251 |
| 8 | 3p | .704519 | -.04258659 |
| ORB.ENERGY,a.u. | -.748430 | ||
| NORM | 1.000000 | < R > | 3.843346 | < R2 > | 16.624943 | < 1/R > | .352896 | < 1/R**2 > | .374569 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 2.674622 | -.43324570 |
| 2 | 1s | 11.366613 | .19815544 |
| 3 | 1s | 27.870700 | .00115591 |
| 4 | 2s | 5.793530 | -.16858543 |
| 5 | 3s | 2.489121 | 1.07279590 |
| 6 | 4s | 4.130134 | .14929232 |
| 7 | 5s | 57.373367 | -.00009048 |
| 8 | 5s | 2.111786 | .01429290 |
| 9 | 3s | 57.375513 | -.00004840 |
| ORB.ENERGY,a.u. | -2.301000 | ||
| NORM | 1.000000 | < R > | 1.494782 | < R2 > | 2.539728 | < 1/R > | .907564 | < 1/R**2 > | 4.795415 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 8.788994 | .45729300 |
| 2 | 3p | 6.912575 | .48142297 |
| 3 | 5p | 5.509632 | .02841372 |
| 4 | 4p | 5.960859 | .12873590 |
| 5 | 2p | 17.854236 | .00508888 |
| 6 | 5p | 36.026058 | -.00034340 |
| 7 | 4p | 50.207489 | -.00006164 |
| 8 | 3p | 3.467898 | .00866050 |
| 9 | 4p | .892924 | -.00004268 |
| ORB.ENERGY,a.u. | -8.184600 | ||
| NORM | 1.000000 | < R > | .439270 | < R2 > | .239771 | < 1/R > | 2.963017 | < 1/R**2 > | 12.262916 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.018173 | .36745577 |
| 2 | 2s | 6.290640 | -.76658374 |
| 3 | 3s | 5.307483 | -.16137143 |
| 4 | 4s | 22.031828 | .00281864 |
| 5 | 2s | 5.407071 | -.19501103 |
| 6 | 3s | 19.050869 | .00503086 |
| 7 | 5s | 40.779926 | .00016958 |
| 8 | 5s | 1.976564 | .00081806 |
| 9 | 4s | 1.745322 | -.00082460 |
| 10 | 2s | 84.932428 | .00000313 |
| ORB.ENERGY,a.u. | -10.436000 | ||
| NORM | 1.000000 | < R > | .473637 | < R2 > | .265782 | < 1/R > | 3.086063 | < 1/R**2 > | 39.196464 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 5s | 74.349935 | .00019741 |
| 2 | 5s | 7.061273 | -.00174594 |
| 3 | 2s | 26.110169 | -.00352755 |
| 4 | 3s | 113.295018 | -.00001451 |
| 5 | 1s | 15.584666 | 1.01164150 |
| 6 | 2s | 19.828905 | -.01854540 |
| 7 | 3s | 14.030874 | .01697032 |
| 8 | 4s | 59.141622 | -.00056599 |
| 9 | 4s | 6.419790 | .00244891 |
| ORB.ENERGY,a.u. | -92.967000 |
| NORM | 1.000000 | < R > | .097127 | < R2 > | .012679 | < 1/R > | 15.568859 | < 1/R**2 > | 488.923000 |
Total Energy= -394.11780365 a.u.
Kinetic Energy= 394.11779407 a.u.
Potential Energy= -788.23559772 a.u.
Virial Ratio = -2.00000002