(1s 2 2s 2 2p 4 3d 1 ) 4 D S 7+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 4232.
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 | 2.869177 | 1.16304060 |
| 2 | 3d | 6.899154 | .04514172 |
| 3 | 4d | 3.475892 | -.19048181 |
| 4 | 5d | 21.310088 | -.00004086 |
| 5 | 5d | 2.130245 | .00126299 |
| 6 | 4d | 43.771280 | .00001732 |
| ORB.ENERGY,a.u. | -3.811600 | ||
| NORM | 1.000000 | < R > | 1.179604 | < R2 > | 1.614128 | < 1/R > | 1.010395 | < 1/R**2 > | 1.263311 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 4.600608 | 1.41928518 |
| 2 | 3p | 5.168482 | -.60944949 |
| 3 | 2p | 10.682975 | .15311245 |
| 4 | 4p | 14.622479 | .01775716 |
| 5 | 5p | 12.364353 | .01963096 |
| 6 | 4p | 4.431624 | -.02355250 |
| 7 | 5p | 37.760326 | -.00016083 |
| 8 | 3p | 2.763976 | .00121855 |
| ORB.ENERGY,a.u. | -12.911000 | ||
| NORM | 1.000000 | < R > | .406755 | < R2 > | .202976 | < 1/R > | 3.155101 | < 1/R**2 > | 13.697947 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.783163 | .39473672 |
| 2 | 2s | 6.777462 | -.84906227 |
| 3 | 3s | 6.223171 | -.29865312 |
| 4 | 4s | 17.741760 | .00941585 |
| 5 | 3s | 21.589481 | .00635286 |
| 6 | 5s | 31.873632 | .00071115 |
| 7 | 5s | 5.883620 | -.00725242 |
| 8 | 2s | 59.873899 | .00003712 |
| ORB.ENERGY,a.u. | -14.092000 | ||
| NORM | 1.000000 | < R > | .453665 | < R2 > | .242481 | < 1/R > | 3.225736 | < 1/R**2 > | 42.540726 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.165331 | .91811673 |
| 2 | 1s | 22.010692 | .07851564 |
| 3 | 2s | 9.690141 | .01983883 |
| 4 | 3s | 11.864580 | -.01988422 |
| 5 | 4s | 14.419131 | .00893442 |
| 6 | 5s | 39.023854 | .00084112 |
| 7 | 4s | 94.963559 | -.00002548 |
| ORB.ENERGY,a.u. | -97.764000 |
| NORM | 1.000000 | < R > | .096877 | < R2 > | .012598 | < 1/R > | 15.594121 | < 1/R**2 > | 490.151510 |
Total Energy= -368.99389738 a.u.
Kinetic Energy= 369.07401546 a.u.
Potential Energy= -738.06791284 a.u.
Virial Ratio = -1.99978292