(1s 2 2s 2 2p 1 3p 1 ) 3 D O 2+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3231.
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 | 3p- electron | |
| 1 | 2p | 2.168839 | .41144867 |
| 2 | 3p | 1.192281 | -1.12858203 |
| 3 | 2p | 5.492389 | .04530454 |
| 4 | 4p | 6.459262 | .01618266 |
| 5 | 5p | 3.758548 | -.02901027 |
| 6 | 4p | .555790 | -.00027781 |
| ORB.ENERGY,a.u. | -.667200 | ||
| NORM | 1.000000 | < R > | 3.127799 | < R2 > | 11.132786 | < 1/R > | .418850 | < 1/R**2 > | .366104 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 2.635132 | .86042870 |
| 2 | 2p | 4.347178 | .13585089 |
| 3 | 2p | 9.181909 | .00863139 |
| 4 | 3p | 1.119674 | -.00017937 |
| 5 | 4p | 2.418850 | .02708172 |
| 6 | 4p | 13.820348 | -.00066816 |
| ORB.ENERGY,a.u. | -2.460700 | ||
| NORM | 1.000000 | < R > | .905808 | < R2 > | 1.004964 | < 1/R > | 1.415830 | < 1/R**2 > | 2.763830 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 7.282488 | .28697432 |
| 2 | 2s | 2.428583 | -.76082848 |
| 3 | 3s | 4.064410 | -.28582334 |
| 4 | 4s | 14.643455 | .00225210 |
| 5 | 5s | 8.248099 | -.01860667 |
| 6 | 5s | 2.731664 | .02952445 |
| 7 | 4s | 29.002120 | .00004380 |
| 8 | 4s | 2.070886 | -.00974001 |
| ORB.ENERGY,a.u. | -3.121400 | ||
| NORM | 1.000000 | < R > | .988330 | < R2 > | 1.152287 | < 1/R > | 1.453901 | < 1/R**2 > | 8.564540 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 7.353730 | .73288841 |
| 2 | 1s | 10.721969 | .19848853 |
| 3 | 1s | 3.760328 | .00450701 |
| 4 | 2s | 7.711781 | .09834018 |
| 5 | 3s | 8.712156 | -.02317614 |
| 6 | 4s | 14.599248 | .00535519 |
| 7 | 5s | 29.190895 | .00012878 |
| ORB.ENERGY,a.u. | -23.032000 |
| NORM | 1.000000 | < R > | .197859 | < R2 > | .052647 | < 1/R > | 7.658719 | < 1/R**2 > | 118.766320 |
Total Energy= -71.74336998 a.u.
Kinetic Energy= 71.76184689 a.u.
Potential Energy= -143.50521688 a.u.
Virial Ratio = -1.99974252