(1s 2 2s 2 2p 2 3d 1 ) 4 D S 9+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 4232.
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 | 3d- electron | |
| 1 | 3d | 3.448207 | 1.07976687 |
| 2 | 3d | 7.255725 | .04959136 |
| 3 | 4d | 3.889372 | -.11431651 |
| 4 | 5d | 24.799917 | -.00025286 |
| 5 | 5d | 2.958226 | -.00080974 |
| ORB.ENERGY,a.u. | -5.814700 | ||
| NORM | 1.000000 | < R > | .974536 | < R2 > | 1.096929 | < 1/R > | 1.214800 | < 1/R**2 > | 1.806982 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 6.211683 | 1.18127451 |
| 2 | 3p | 7.271907 | -.20605608 |
| 3 | 2p | 15.280895 | .01964716 |
| 4 | 4p | 16.692921 | .00432830 |
| 5 | 5p | 35.351932 | -.00025824 |
| 6 | 5p | 4.964807 | .00185688 |
| ORB.ENERGY,a.u. | -17.342000 | ||
| NORM | 1.000000 | < R > | .380947 | < R2 > | .176523 | < 1/R > | 3.334906 | < 1/R**2 > | 15.128017 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.624088 | .42061445 |
| 2 | 2s | 6.966198 | -.86175596 |
| 3 | 3s | 7.035664 | -.28432446 |
| 4 | 4s | 26.397303 | .00209838 |
| 5 | 3s | 15.288484 | .01554836 |
| 6 | 5s | 6.881680 | -.02249807 |
| ORB.ENERGY,a.u. | -17.188000 | ||
| NORM | 1.000000 | < R > | .434807 | < R2 > | .221762 | < 1/R > | 3.373206 | < 1/R**2 > | 46.198878 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.112858 | .92671798 |
| 2 | 1s | 23.112559 | .07200725 |
| 3 | 2s | 14.139398 | .01947072 |
| 4 | 3s | 17.754400 | -.01558658 |
| 5 | 5s | 37.755532 | .00090102 |
| 6 | 4s | 89.149531 | -.00003621 |
| 7 | 5s | 11.677068 | .00038265 |
| ORB.ENERGY,a.u. | -102.910000 |
| NORM | 1.000000 | < R > | .096554 | < R2 > | .012496 | < 1/R > | 15.627333 | < 1/R**2 > | 491.770466 |
Total Energy= -340.70840776 a.u.
Kinetic Energy= 340.74345076 a.u.
Potential Energy= -681.45185851 a.u.
Virial Ratio = -1.99989716