(1s 2 2s 2 2p 4 3d 1 ) 2 D P 6+
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 | 2.411270 | 1.04394844 |
| 2 | 3d | 7.469961 | .01502923 |
| 3 | 4d | 3.214376 | -.05729366 |
| 4 | 5d | 20.682365 | -.00011745 |
| 5 | 5d | 2.308892 | .01020758 |
| ORB.ENERGY,a.u. | -2.777200 | ||
| NORM | 1.000000 | < R > | 1.454083 | < R2 > | 2.429171 | < 1/R > | .809544 | < 1/R**2 > | .799005 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 5.148498 | 1.17038353 |
| 2 | 3p | 5.990529 | -.24071487 |
| 3 | 2p | 11.526611 | .06737629 |
| 4 | 4p | 13.451217 | .01248485 |
| 5 | 5p | 36.195230 | -.00014235 |
| 6 | 5p | 3.429707 | -.00044576 |
| ORB.ENERGY,a.u. | -10.305000 | ||
| NORM | 1.000000 | < R > | .440804 | < R2 > | .238419 | < 1/R > | 2.913847 | < 1/R**2 > | 11.701334 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.012777 | .38703473 |
| 2 | 2s | 6.269924 | -.84673190 |
| 3 | 3s | 5.689372 | -.29852209 |
| 4 | 4s | 16.262380 | .00894821 |
| 5 | 3s | 19.908819 | .00595427 |
| 6 | 5s | 28.309984 | .00107600 |
| 7 | 5s | 5.269080 | -.00661893 |
| 8 | 4s | 4.703663 | .00120755 |
| 9 | 3s | 43.594480 | -.00013110 |
| ORB.ENERGY,a.u. | -11.509000 | ||
| NORM | 1.000000 | < R > | .490424 | < R2 > | .283621 | < 1/R > | 2.979237 | < 1/R**2 > | 36.316557 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 14.210879 | .92279638 |
| 2 | 1s | 20.928861 | .07367345 |
| 3 | 2s | 8.782429 | .02035873 |
| 4 | 3s | 10.789267 | -.02029746 |
| 5 | 4s | 13.365018 | .00939275 |
| 6 | 5s | 35.976085 | .00085884 |
| 7 | 4s | 85.195382 | -.00003437 |
| ORB.ENERGY,a.u. | -84.413000 |
| NORM | 1.000000 | < R > | .103536 | < R2 > | .014395 | < 1/R > | 14.597113 | < 1/R**2 > | 429.675133 |
Total Energy= -319.53767823 a.u.
Kinetic Energy= 319.46513332 a.u.
Potential Energy= -639.00281155 a.u.
Virial Ratio = -2.00022708