(1s 2 2s 2 2p 6 3s 2 3p 1 5d 1 ) 3 P S 2+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3152.
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 | 1.146633 | .47140636 |
| 2 | 4d | .659294 | -3.15114377 |
| 3 | 5d | .644789 | 3.32874706 |
| 4 | 3d | 2.683940 | .15146366 |
| 5 | 4d | 3.596331 | -.04620846 |
| 6 | 5d | 11.904029 | .00096118 |
| 7 | 3d | 9.654463 | .00139087 |
| ORB.ENERGY,a.u. | -.202230 | ||
| NORM | .999995 | < R > | 10.115631 | < R2 > | 116.268627 | < 1/R > | .141896 | < 1/R**2 > | .049906 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 9.009529 | .09115467 |
| 2 | 3p | 14.458070 | -.00326456 |
| 3 | 4p | 1.631253 | .04744125 |
| 4 | 5p | 1.966298 | -.01554818 |
| 5 | 4p | 32.001001 | -.00012905 |
| 6 | 2p | 4.639585 | .32231233 |
| 7 | 2p | 1.515900 | -.48193776 |
| 8 | 3p | 2.213947 | -.63623111 |
| ORB.ENERGY,a.u. | -1.255200 | ||
| NORM | 1.000000 | < R > | 1.678509 | < R2 > | 3.244278 | < 1/R > | .792570 | < 1/R**2 > | 1.385712 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 3.233091 | -.39203174 |
| 2 | 1s | 11.338740 | .20580070 |
| 3 | 1s | 48.087791 | .00018395 |
| 4 | 2s | 5.139876 | -.16129413 |
| 5 | 3s | 2.471701 | 1.01189120 |
| 6 | 4s | 4.396990 | .09745451 |
| 7 | 3s | 32.072876 | -.00063891 |
| 8 | 5s | 2.352591 | .07760433 |
| ORB.ENERGY,a.u. | -1.708600 | ||
| NORM | 1.000000 | < R > | 1.543142 | < R2 > | 2.715235 | < 1/R > | .876571 | < 1/R**2 > | 4.450275 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 4p | 34.297598 | -.00017365 |
| 2 | 3p | 1.425764 | .00011297 |
| 3 | 2p | 19.443452 | .00331147 |
| 4 | 2p | 8.913543 | .44651091 |
| 5 | 3p | 6.902535 | .50699321 |
| 6 | 5p | 3.903276 | .00491760 |
| 7 | 4p | 5.530739 | .14860392 |
| 8 | 5p | 30.459414 | -.00020709 |
| ORB.ENERGY,a.u. | -7.544900 | ||
| NORM | 1.000000 | < R > | .440022 | < R2 > | .240768 | < 1/R > | 2.959503 | < 1/R**2 > | 12.238613 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.010358 | .36728223 |
| 2 | 2s | 6.305166 | -.76623476 |
| 3 | 3s | 5.327070 | -.16179548 |
| 4 | 4s | 23.812006 | .00247754 |
| 5 | 2s | 5.337350 | -.19451476 |
| 6 | 3s | 17.750574 | .00546637 |
| 7 | 4s | 3.664910 | -.00173988 |
| 8 | 5s | 46.175255 | .00011158 |
| ORB.ENERGY,a.u. | -9.849800 | ||
| NORM | 1.000000 | < R > | .474363 | < R2 > | .266717 | < 1/R > | 3.081717 | < 1/R**2 > | 39.096387 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.554938 | 1.01449937 |
| 2 | 2s | 20.544656 | -.02542248 |
| 3 | 3s | 12.090630 | .02045426 |
| 4 | 4s | 16.254773 | -.00018768 |
| 5 | 4s | 31.380310 | .00163460 |
| 6 | 2s | 67.119718 | .00001829 |
| 7 | 5s | 14.507911 | -.00547401 |
| 8 | 3s | 6.588078 | .00045279 |
| 9 | 4s | 3.576471 | -.00001332 |
| ORB.ENERGY,a.u. | -92.338000 |
| NORM | 1.000000 | < R > | .097135 | < R2 > | .012681 | < 1/R > | 15.568094 | < 1/R**2 > | 488.885973 |
Total Energy= -395.28249111 a.u.
Kinetic Energy= 395.27953682 a.u.
Potential Energy= -790.56202794 a.u.
Virial Ratio = -2.00000747