(1s 2 2s 2 2p 6 3s 2 3d 1 ) 2 D S 3+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2232.
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 | 3d- electron | |
| 1 | 3d | 1.401099 | 1.15970888 |
| 2 | 4d | 1.482454 | -.36694704 |
| 3 | 3d | 2.750956 | .38088987 |
| 4 | 4d | 3.373367 | -.14149472 |
| 5 | 5d | 5.942283 | -.01250198 |
| 6 | 3d | 7.884515 | .00808832 |
| ORB.ENERGY,a.u. | -1.057600 | ||
| NORM | 1.000000 | < R > | 2.033462 | < R2 > | 4.873724 | < 1/R > | .599325 | < 1/R**2 > | .459501 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 2.483855 | -.49464450 |
| 2 | 1s | 11.267892 | .19705999 |
| 3 | 1s | 26.759559 | .00140315 |
| 4 | 2s | 6.156681 | -.12840163 |
| 5 | 3s | 2.454365 | 1.04843508 |
| 6 | 4s | 4.226022 | .19247449 |
| 7 | 5s | 56.588365 | -.00007573 |
| 8 | 5s | 2.285046 | .04848357 |
| 9 | 3s | 54.747153 | -.00004841 |
| ORB.ENERGY,a.u. | -2.301000 | ||
| NORM | 1.000000 | < R > | 1.528560 | < R2 > | 2.663156 | < 1/R > | .886104 | < 1/R**2 > | 4.556402 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 8.786338 | .45733161 |
| 2 | 3p | 6.911459 | .48189197 |
| 3 | 5p | 5.525572 | .02848049 |
| 4 | 4p | 5.943581 | .12871285 |
| 5 | 2p | 17.714376 | .00525506 |
| 6 | 5p | 36.100364 | -.00036133 |
| 7 | 4p | 50.763943 | -.00006370 |
| 8 | 3p | 3.230123 | .00856912 |
| 9 | 5p | 1.757350 | .00005126 |
| ORB.ENERGY,a.u. | -8.184600 | ||
| NORM | 1.000000 | < R > | .439456 | < R2 > | .240093 | < 1/R > | 2.962716 | < 1/R**2 > | 12.262656 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.000122 | .36819084 |
| 2 | 2s | 6.377420 | -.76683161 |
| 3 | 3s | 5.481314 | -.16136887 |
| 4 | 4s | 25.443789 | .00145500 |
| 5 | 2s | 5.069284 | -.19529968 |
| 6 | 3s | 17.442198 | .00769855 |
| 7 | 4s | 4.102332 | -.00221061 |
| 8 | 2s | 64.592953 | .00001238 |
| ORB.ENERGY,a.u. | -10.436000 | ||
| NORM | 1.000000 | < R > | .473750 | < R2 > | .265963 | < 1/R > | 3.085699 | < 1/R**2 > | 39.189865 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 5s | 74.461271 | .00019753 |
| 2 | 5s | 7.047616 | -.00174886 |
| 3 | 2s | 26.116843 | -.00352887 |
| 4 | 3s | 114.228515 | -.00001471 |
| 5 | 1s | 15.585035 | 1.01163413 |
| 6 | 2s | 19.814918 | -.01853834 |
| 7 | 3s | 14.042121 | .01695604 |
| 8 | 4s | 59.240967 | -.00056820 |
| 9 | 4s | 6.410738 | .00246013 |
| ORB.ENERGY,a.u. | -92.967000 |
| NORM | 1.000000 | < R > | .097123 | < R2 > | .012678 | < 1/R > | 15.569340 | < 1/R**2 > | 488.946971 |
Total Energy= -394.43239854 a.u.
Kinetic Energy= 394.42835907 a.u.
Potential Energy= -788.86075761 a.u.
Virial Ratio = -2.00001024