(1s 2 2s 2 2p 6 3s 1 4s 1 ) 3 S P 3+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3040.
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 | 4s- electron | |
| 1 | 1s | 12.639348 | .05601504 |
| 2 | 2s | 4.528531 | -.23580341 |
| 3 | 3s | 2.124357 | .84593952 |
| 4 | 4s | 1.369199 | -1.31666340 |
| 5 | 5s | 13.736932 | -.00891608 |
| 6 | 4s | 17.285400 | -.00443268 |
| 7 | 3s | 28.805763 | -.00022958 |
| ORB.ENERGY,a.u. | -.843620 | ||
| NORM | 1.000000 | < R > | 3.645561 | < R2 > | 14.809182 | < 1/R > | .364484 | < 1/R**2 > | .969740 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 1.063090 | 1.15012064 |
| 2 | 1s | 12.959338 | .08612222 |
| 3 | 2s | 5.218128 | -.71490708 |
| 4 | 3s | 1.353614 | -.29918815 |
| 5 | 4s | 2.851910 | .45600256 |
| 6 | 5s | 16.641706 | -.00456623 |
| 7 | 4s | 5.032844 | -.17900775 |
| 8 | 5s | .938526 | -.00098194 |
| 9 | 2s | 26.111585 | -.00007321 |
| ORB.ENERGY,a.u. | -1.830200 | ||
| NORM | 1.000000 | < R > | 1.613820 | < R2 > | 2.955173 | < 1/R > | .841222 | < 1/R**2 > | 4.145018 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 8.134653 | .45595868 |
| 2 | 3p | 6.265390 | .49891353 |
| 3 | 4p | 5.006132 | .15211018 |
| 4 | 5p | 3.492753 | .00570516 |
| 5 | 2p | 17.846392 | .00425637 |
| 6 | 5p | 35.749942 | -.00015137 |
| 7 | 3p | 2.618605 | -.00505389 |
| 8 | 3p | 85.456160 | .00000205 |
| ORB.ENERGY,a.u. | -6.644900 | ||
| NORM | 1.000000 | < R > | .480871 | < R2 > | .288149 | < 1/R > | 2.716350 | < 1/R**2 > | 10.348769 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.196871 | .36048312 |
| 2 | 2s | 6.061299 | -.82344255 |
| 3 | 3s | 5.172651 | -.30523276 |
| 4 | 4s | 23.577531 | .00213344 |
| 5 | 3s | 15.450244 | .00834253 |
| 6 | 2s | 2.614172 | -.00967512 |
| 7 | 4s | 1.252908 | .00062631 |
| 8 | 5s | 44.510473 | .00006116 |
| ORB.ENERGY,a.u. | -8.831700 | ||
| NORM | 1.000000 | < R > | .514269 | < R2 > | .314017 | < 1/R > | 2.839041 | < 1/R**2 > | 33.214388 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 14.570432 | 1.01434152 |
| 2 | 2s | 20.437293 | -.02221149 |
| 3 | 3s | 10.622188 | .01921883 |
| 4 | 4s | 58.233051 | -.00049859 |
| 5 | 4s | 10.102624 | .00282372 |
| 6 | 5s | 73.879706 | .00017638 |
| 7 | 5s | 12.491728 | -.00815689 |
| 8 | 2s | 2.484478 | -.00014345 |
| 9 | 2s | 3.127475 | .00025423 |
| 10 | 3s | 117.499141 | -.00001059 |
| ORB.ENERGY,a.u. | -80.779000 |
| NORM | 1.000000 | < R > | .103786 | < R2 > | .014482 | < 1/R > | 14.575219 | < 1/R**2 > | 428.683038 |
Total Energy= -337.56967374 a.u.
Kinetic Energy= 337.57959915 a.u.
Potential Energy= -675.14927289 a.u.
Virial Ratio = -1.99997060