(1s 2 2s 2 2p 3 4d 1 ) 3 D F +
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 | .564932 | 1.47572215 |
| 2 | 4d | .495762 | -1.93681615 |
| 3 | 3d | 2.888598 | .00660168 |
| 4 | 5d | 1.138024 | -.02063956 |
| 5 | 4d | 6.876407 | .00041726 |
| 6 | 5d | 25.009718 | .00001971 |
| ORB.ENERGY,a.u. | -.125720 | ||
| NORM | .999999 | < R > | 10.411715 | < R2 > | 124.107742 | < 1/R > | .127055 | < 1/R**2 > | .026407 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 2.520305 | .74181462 |
| 2 | 2p | 4.217005 | .26381972 |
| 3 | 2p | 8.711544 | .01901525 |
| 4 | 3p | 2.636275 | -.00078996 |
| 5 | 4p | 2.330512 | .02124276 |
| 6 | 5p | 11.083927 | .00339135 |
| ORB.ENERGY,a.u. | -2.118400 | ||
| NORM | 1.000000 | < R > | .878139 | < R2 > | .959316 | < 1/R > | 1.487042 | < 1/R**2 > | 3.109553 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 7.554860 | .31111942 |
| 2 | 2s | 3.280442 | -.83225920 |
| 3 | 3s | 2.756446 | -.26967399 |
| 4 | 4s | 11.091642 | .00879436 |
| 5 | 3s | 12.041875 | .00765365 |
| 6 | 5s | 7.804278 | -.00758597 |
| 7 | 5s | 34.993835 | -.00017972 |
| 8 | 3s | 1.397112 | -.00045163 |
| 9 | 4s | 51.911184 | -.00004438 |
| ORB.ENERGY,a.u. | -1.920100 | ||
| NORM | 1.000000 | < R > | .920807 | < R2 > | 1.009224 | < 1/R > | 1.565451 | < 1/R**2 > | 10.027511 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 8.099820 | .85254708 |
| 2 | 1s | 11.748791 | .15437422 |
| 3 | 2s | 8.186321 | -.00552845 |
| 4 | 3s | 5.352321 | .00328672 |
| 5 | 4s | 17.426123 | .00387246 |
| 6 | 5s | 87.615822 | -.00000214 |
| 7 | 3s | 18.015518 | -.00007718 |
| 8 | 5s | 2.488100 | .00005519 |
| ORB.ENERGY,a.u. | -26.471000 |
| NORM | 1.000000 | < R > | .175513 | < R2 > | .041467 | < 1/R > | 8.636921 | < 1/R**2 > | 151.003821 |
Total Energy= -97.73694662 a.u.
Kinetic Energy= 97.73469938 a.u.
Potential Energy= -195.47164600 a.u.
Virial Ratio = -2.00002299