(1s 2 2s 2 2p 6 3s 2 3p 1 4d 1 ) 3 D P +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3242.
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 | .682882 | .83080631 |
| 2 | 4d | .547185 | -1.70047203 |
| 3 | 3d | 1.351028 | .49560243 |
| 4 | 4d | 1.612571 | -.27513067 |
| 5 | 5d | 2.750411 | -.02809777 |
| 6 | 5d | .647281 | .23563508 |
| 7 | 3d | 6.423303 | .00543091 |
| 8 | 4d | 5.234125 | .00478064 |
| 9 | 5d | .687764 | -.01757732 |
| ORB.ENERGY,a.u. | -.143150 | ||
| NORM | 1.000001 | < R > | 8.829914 | < R2 > | 90.891697 | < 1/R > | .162952 | < 1/R**2 > | .052824 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 3.881560 | .31105560 |
| 2 | 2p | 1.376282 | -.75599818 |
| 3 | 3p | 1.819842 | -.34648492 |
| 4 | 2p | 7.724734 | .11170836 |
| 5 | 3p | 10.964038 | -.01120838 |
| 6 | 4p | .818599 | -.02732894 |
| 7 | 5p | 18.889501 | .00109836 |
| 8 | 5p | .960836 | .02145472 |
| ORB.ENERGY,a.u. | -.704340 | ||
| NORM | 1.000000 | < R > | 2.001146 | < R2 > | 4.634417 | < 1/R > | .660034 | < 1/R**2 > | .962912 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 4.390774 | -.16913668 |
| 2 | 1s | 10.788867 | .17309059 |
| 3 | 1s | 49.550737 | .00013301 |
| 4 | 2s | 4.774945 | -.26903028 |
| 5 | 3s | 1.974879 | .86536302 |
| 6 | 4s | 3.371442 | .19375460 |
| 7 | 3s | 30.626507 | -.00065501 |
| 8 | 5s | 1.826688 | .03058003 |
| 9 | 4s | .614505 | -.00025341 |
| ORB.ENERGY,a.u. | -1.069600 | ||
| NORM | 1.000000 | < R > | 1.776511 | < R2 > | 3.613947 | < 1/R > | .754628 | < 1/R**2 > | 3.238458 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 7.924538 | .47488548 |
| 2 | 3p | 6.070955 | .49854823 |
| 3 | 4p | 4.808589 | .12604977 |
| 4 | 5p | 3.111797 | .00316134 |
| 5 | 2p | 15.366198 | .00812137 |
| 6 | 4p | 26.421459 | -.00068392 |
| 7 | 3p | 32.741623 | -.00008224 |
| 8 | 3p | .959312 | .00007193 |
| ORB.ENERGY,a.u. | -5.700400 | ||
| NORM | 1.000000 | < R > | .482939 | < R2 > | .291183 | < 1/R > | 2.708380 | < 1/R**2 > | 10.298140 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.195350 | .36022327 |
| 2 | 2s | 5.446006 | -.77636983 |
| 3 | 3s | 4.879931 | -.17107177 |
| 4 | 5s | 24.134354 | .00152514 |
| 5 | 2s | 6.753430 | -.17542546 |
| 6 | 3s | 15.572191 | .00745169 |
| 7 | 4s | 3.763945 | -.00388824 |
| 8 | 4s | 28.477028 | .00132750 |
| 9 | 5s | 1.892251 | -.00006349 |
| ORB.ENERGY,a.u. | -7.776800 | ||
| NORM | 1.000000 | < R > | .514732 | < R2 > | .314627 | < 1/R > | 2.836486 | < 1/R**2 > | 33.159101 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 14.560864 | 1.01529168 |
| 2 | 2s | 19.685127 | -.02550219 |
| 3 | 3s | 11.157806 | .01966590 |
| 4 | 4s | 51.048389 | -.00002065 |
| 5 | 4s | 29.799654 | .00126853 |
| 6 | 2s | 59.827741 | .00003386 |
| 7 | 5s | 13.215812 | -.00537222 |
| 8 | 3s | 6.720171 | .00075567 |
| 9 | 4s | 1.654313 | -.00000315 |
| ORB.ENERGY,a.u. | -79.654000 |
| NORM | 1.000000 | < R > | .103795 | < R2 > | .014485 | < 1/R > | 14.574447 | < 1/R**2 > | 428.646724 |
Total Energy= -339.79105758 a.u.
Kinetic Energy= 339.78826000 a.u.
Potential Energy= -679.57931758 a.u.
Virial Ratio = -2.00000823