(1s 2 2s 2 2p 5 4d 1 ) 3 D Ne 0
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 | .253690 | 1.97994684 |
| 2 | 4d | .246594 | -2.57511397 |
| 3 | 3d | 2.077210 | .00466929 |
| 4 | 5d | 3.191520 | -.00153816 |
| 5 | 5d | .238892 | .08681304 |
| 6 | 4d | 10.041769 | .00004174 |
| ORB.ENERGY,a.u. | -.031138 | ||
| NORM | 1.000006 | < R > | 21.066183 | < R2 > | 507.328517 | < 1/R > | .062418 | < 1/R**2 > | .006279 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 1.700347 | .13375851 |
| 2 | 2p | 2.560188 | .59420929 |
| 3 | 2p | 4.494210 | .30282939 |
| 4 | 2p | 10.271503 | .01867113 |
| 5 | 4p | 2.280550 | .03215384 |
| 6 | 4p | 10.375450 | .01347843 |
| 7 | 3p | 1.668333 | -.01923100 |
| 8 | 3p | 13.913969 | .00250914 |
| ORB.ENERGY,a.u. | -1.346800 | ||
| NORM | 1.000000 | < R > | .875890 | < R2 > | .982063 | < 1/R > | 1.536887 | < 1/R**2 > | 3.420184 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 8.479084 | .29812704 |
| 2 | 2s | 3.739679 | -.78202773 |
| 3 | 3s | 2.890617 | -.34465056 |
| 4 | 4s | 13.025530 | .01794025 |
| 5 | 3s | 20.916588 | .00422817 |
| 6 | 5s | 1.922470 | -.02092585 |
| 7 | 5s | 22.561623 | .00217979 |
| 8 | 4s | 1.576161 | .02701918 |
| 9 | 3s | 1.194160 | -.00787113 |
| 10 | 2s | 36.855862 | .00021382 |
| ORB.ENERGY,a.u. | -1.686480 | ||
| NORM | 1.000000 | < R > | .860287 | < R2 > | .890303 | < 1/R > | 1.685603 | < 1/R**2 > | 11.736205 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 9.243227 | .92164405 |
| 2 | 1s | 14.455016 | .08159046 |
| 3 | 2s | 5.579162 | .00868011 |
| 4 | 3s | 13.465685 | -.00700782 |
| 5 | 4s | 19.901019 | .00352368 |
| 6 | 5s | 29.487911 | -.00008858 |
| 7 | 5s | 3.701792 | .00024171 |
| ORB.ENERGY,a.u. | -31.822000 |
| NORM | 1.000000 | < R > | .157571 | < R2 > | .033436 | < 1/R > | 9.620052 | < 1/R**2 > | 187.253831 |
Total Energy= -127.84956648 a.u.
Kinetic Energy= 127.84894900 a.u.
Potential Energy= -255.69851548 a.u.
Virial Ratio = -2.00000483