(1s 2 2s 2 2p 4 3d 1 ) 2 D S 7+
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 | 2.748071 | 1.04633599 |
| 2 | 3d | 8.155505 | .01591554 |
| 3 | 4d | 3.588967 | -.05773211 |
| 4 | 5d | 23.452907 | -.00010612 |
| 5 | 5d | 2.592158 | .00683034 |
| ORB.ENERGY,a.u. | -3.628400 | ||
| NORM | 1.000000 | < R > | 1.271429 | < R2 > | 1.857422 | < 1/R > | .925867 | < 1/R**2 > | 1.044772 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 5.574943 | 1.14378920 |
| 2 | 3p | 6.341309 | -.22303604 |
| 3 | 2p | 12.174870 | .07370405 |
| 4 | 4p | 14.080222 | .01656207 |
| 5 | 5p | 15.644617 | -.00179098 |
| 6 | 5p | 4.313593 | -.00090690 |
| 7 | 4p | 64.275610 | .00002292 |
| ORB.ENERGY,a.u. | -12.728000 | ||
| NORM | 1.000000 | < R > | .404705 | < R2 > | .200577 | < 1/R > | 3.166317 | < 1/R**2 > | 13.778572 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.793096 | .39445429 |
| 2 | 2s | 6.774026 | -.84901245 |
| 3 | 3s | 6.237270 | -.29838191 |
| 4 | 4s | 17.647090 | .00967760 |
| 5 | 3s | 21.837599 | .00634691 |
| 6 | 5s | 31.251978 | .00080682 |
| 7 | 5s | 5.877495 | -.00711679 |
| 8 | 2s | 58.463279 | .00004446 |
| ORB.ENERGY,a.u. | -14.092000 | ||
| NORM | 1.000000 | < R > | .453429 | < R2 > | .242188 | < 1/R > | 3.227222 | < 1/R**2 > | 42.576741 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.164776 | .91812278 |
| 2 | 1s | 22.011646 | .07851563 |
| 3 | 2s | 9.673133 | .01987399 |
| 4 | 3s | 11.855240 | -.01989913 |
| 5 | 4s | 14.426343 | .00893282 |
| 6 | 5s | 38.925680 | .00083093 |
| 7 | 4s | 94.618151 | -.00002745 |
| ORB.ENERGY,a.u. | -97.764000 |
| NORM | 1.000000 | < R > | .096882 | < R2 > | .012600 | < 1/R > | 15.593559 | < 1/R**2 > | 490.123514 |
Total Energy= -368.98461359 a.u.
Kinetic Energy= 368.89036257 a.u.
Potential Energy= -737.87497616 a.u.
Virial Ratio = -2.00025550