(1s 2 2s 1 5d 1 ) 3 D B +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3252.
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 | 5d- electron | |
| 1 | 3d | .474503 | 1.95936724 |
| 2 | 4d | .449928 | -4.52488017 |
| 3 | 5d | .398333 | 3.10551915 |
| 4 | 3d | 2.078161 | .01107368 |
| 5 | 4d | 1.272901 | .03457730 |
| 6 | 5d | .656537 | .07365762 |
| 7 | 4d | 12.957298 | .00001346 |
| 8 | 5d | 2.588806 | .00649026 |
| ORB.ENERGY,a.u. | -.081985 | ||
| NORM | 1.000011 | < R > | 16.770318 | < R2 > | 319.619332 | < 1/R > | .083584 | < 1/R**2 > | .014721 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 4.461357 | .27556731 |
| 2 | 2s | 1.593836 | -.76844310 |
| 3 | 3s | 2.247913 | -.29310372 |
| 4 | 4s | 5.637101 | .02028800 |
| 5 | 3s | 6.096996 | .01794180 |
| 6 | 5s | 1.989989 | -.00643298 |
| 7 | 4s | 1.334825 | .00514312 |
| 8 | 5s | 22.826792 | -.00010600 |
| 9 | 2s | 40.287598 | .00000596 |
| ORB.ENERGY,a.u. | -1.292000 | ||
| NORM | 1.000000 | < R > | 1.639141 | < R2 > | 3.139830 | < 1/R > | .861712 | < 1/R**2 > | 2.971197 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 4.321172 | .88586842 |
| 2 | 1s | 7.290575 | .12568509 |
| 3 | 2s | 3.664437 | .01711585 |
| 4 | 3s | 5.681577 | -.02242049 |
| 5 | 4s | 9.112440 | .00662550 |
| 6 | 5s | 5.338230 | -.00643173 |
| 7 | 5s | 36.621278 | -.00002440 |
| 8 | 4s | 2.171910 | .00063462 |
| ORB.ENERGY,a.u. | -7.998900 |
| NORM | 1.000000 | < R > | .325207 | < R2 > | .142671 | < 1/R > | 4.680631 | < 1/R**2 > | 44.632847 |
Total Energy= -23.46380756 a.u.
Kinetic Energy= 23.45797635 a.u.
Potential Energy= -46.92178390 a.u.
Virial Ratio = -2.00024858