(1s 2 2s 1 4d 1 ) 3 D B +
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 | .583954 | 1.24094933 |
| 2 | 4d | .501355 | -1.78413786 |
| 3 | 5d | 1.186336 | .02591187 |
| 4 | 3d | 1.440909 | .04726865 |
| 5 | 4d | 11.638476 | .00004514 |
| 6 | 5d | .398000 | .00530822 |
| ORB.ENERGY,a.u. | -.128760 | ||
| NORM | .999999 | < R > | 10.110916 | < R2 > | 117.307857 | < 1/R > | .132106 | < 1/R**2 > | .029096 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 4.417182 | .27916032 |
| 2 | 2s | 1.649514 | -.75563714 |
| 3 | 3s | 2.233499 | -.29097650 |
| 4 | 4s | 5.400068 | .02919597 |
| 5 | 3s | 6.466239 | .01768606 |
| 6 | 5s | 2.054156 | -.03456736 |
| 7 | 5s | 17.359252 | -.00053677 |
| 8 | 4s | 26.185333 | -.00013280 |
| 9 | 3s | .407200 | .00032511 |
| ORB.ENERGY,a.u. | -1.336000 | ||
| NORM | 1.000000 | < R > | 1.642442 | < R2 > | 3.153999 | < 1/R > | .860059 | < 1/R**2 > | 2.960177 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 4.334233 | .87989293 |
| 2 | 1s | 7.170059 | .12979502 |
| 3 | 2s | 2.735550 | .01694208 |
| 4 | 3s | 3.658430 | -.03131496 |
| 5 | 4s | 4.163910 | .01119582 |
| 6 | 5s | 11.361318 | .00247179 |
| 7 | 5s | 33.494206 | -.00001307 |
| 8 | 3s | 18.521151 | -.00019836 |
| ORB.ENERGY,a.u. | -7.998900 |
| NORM | 1.000000 | < R > | .325203 | < R2 > | .142667 | < 1/R > | 4.680663 | < 1/R**2 > | 44.633315 |
Total Energy= -23.51606635 a.u.
Kinetic Energy= 23.50474401 a.u.
Potential Energy= -47.02081036 a.u.
Virial Ratio = -2.00048170