(1s 2 2s 2 2p 6 3s 2 4d 1 ) 2 D S 3+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2242.
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 | 4d- electron | |
| 1 | 3d | 1.388821 | .75319857 |
| 2 | 4d | 1.061808 | -1.40345245 |
| 3 | 3d | 2.726745 | .27360142 |
| 4 | 4d | 3.339968 | -.10860657 |
| 5 | 5d | 6.194006 | -.00799252 |
| 6 | 3d | 8.012790 | .00483318 |
| 7 | 5d | .837799 | .00174634 |
| ORB.ENERGY,a.u. | -.562700 | ||
| NORM | .999999 | < R > | 4.573264 | < R2 > | 24.031543 | < 1/R > | .298745 | < 1/R**2 > | .162730 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 3.156163 | -.23126504 |
| 2 | 1s | 11.817073 | .17583317 |
| 3 | 1s | 141.690444 | .00000759 |
| 4 | 2s | 5.523814 | -.28235031 |
| 5 | 3s | 2.415059 | .96479734 |
| 6 | 4s | 3.780635 | .16993651 |
| 7 | 5s | 49.744694 | -.00039515 |
| 8 | 3s | 53.451722 | -.00034265 |
| 9 | 5s | 1.559786 | .00095461 |
| ORB.ENERGY,a.u. | -2.301000 | ||
| NORM | 1.000000 | < R > | 1.496161 | < R2 > | 2.543946 | < 1/R > | .906359 | < 1/R**2 > | 4.780052 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 8.787998 | .45762007 |
| 2 | 3p | 6.912500 | .48120828 |
| 3 | 5p | 5.512521 | .02837973 |
| 4 | 4p | 5.959735 | .12868956 |
| 5 | 2p | 17.858341 | .00507856 |
| 6 | 5p | 35.889265 | -.00034737 |
| 7 | 4p | 49.891222 | -.00006373 |
| 8 | 3p | 3.440525 | .00867300 |
| 9 | 4p | .935928 | -.00004229 |
| ORB.ENERGY,a.u. | -8.184600 | ||
| NORM | 1.000000 | < R > | .439207 | < R2 > | .239716 | < 1/R > | 2.963530 | < 1/R**2 > | 12.267181 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.011796 | .36781640 |
| 2 | 2s | 6.291913 | -.76729288 |
| 3 | 3s | 5.286133 | -.16178559 |
| 4 | 4s | 22.034369 | .00295308 |
| 5 | 2s | 5.408299 | -.19531565 |
| 6 | 3s | 18.998277 | .00483862 |
| 7 | 5s | 41.143433 | .00019375 |
| 8 | 5s | 3.622517 | -.00485037 |
| 9 | 4s | 3.227590 | .00579108 |
| 10 | 2s | 114.973963 | .00000107 |
| ORB.ENERGY,a.u. | -10.436000 | ||
| NORM | 1.000000 | < R > | .473535 | < R2 > | .265665 | < 1/R > | 3.086802 | < 1/R**2 > | 39.214179 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 5s | 74.427138 | .00019752 |
| 2 | 5s | 7.048922 | -.00174887 |
| 3 | 2s | 26.114531 | -.00352856 |
| 4 | 3s | 114.162828 | -.00001471 |
| 5 | 1s | 15.584937 | 1.01163570 |
| 6 | 2s | 19.817852 | -.01853983 |
| 7 | 3s | 14.039282 | .01695946 |
| 8 | 4s | 59.235227 | -.00056767 |
| 9 | 4s | 6.411231 | .00245862 |
| ORB.ENERGY,a.u. | -92.967000 |
| NORM | 1.000000 | < R > | .097124 | < R2 > | .012678 | < 1/R > | 15.569215 | < 1/R**2 > | 488.940538 |
Total Energy= -393.93446315 a.u.
Kinetic Energy= 393.93254110 a.u.
Potential Energy= -787.86700425 a.u.
Virial Ratio = -2.00000488