(1s 2 2s 2 2p 2 3d 1 ) 2 P O +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2132.
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 | .701298 | .95231320 |
| 2 | 5d | 3.959085 | -.00253095 |
| 3 | 3d | 2.480211 | .02820974 |
| 4 | 4d | 1.611025 | .02866245 |
| 5 | 4d | 15.960351 | .00002734 |
| 6 | 5d | .704735 | .02433522 |
| ORB.ENERGY,a.u. | -.231230 | ||
| NORM | 1.000000 | < R > | 4.939228 | < R2 > | 28.156134 | < 1/R > | .240194 | < 1/R**2 > | .071398 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 2.299929 | .78057910 |
| 2 | 2p | 3.907668 | .22475859 |
| 3 | 2p | 8.144606 | .01285754 |
| 4 | 3p | 1.515516 | .03446882 |
| 5 | 4p | 1.311552 | -.01479303 |
| 6 | 5p | 17.076334 | -.00068791 |
| 7 | 5p | 1.260008 | .00493238 |
| 8 | 4p | 55.285146 | .00002839 |
| 9 | 3p | 115.427482 | .00000366 |
| ORB.ENERGY,a.u. | -1.700800 | ||
| NORM | 1.000000 | < R > | .986747 | < R2 > | 1.206106 | < 1/R > | 1.317060 | < 1/R**2 > | 2.428030 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 6.672522 | .31182554 |
| 2 | 2s | 2.926000 | -.84652532 |
| 3 | 3s | 2.488776 | -.26825397 |
| 4 | 4s | 9.627330 | .01920143 |
| 5 | 3s | 11.378335 | .00693882 |
| 6 | 5s | 1.710002 | -.00085980 |
| 7 | 5s | 19.232575 | .00073680 |
| ORB.ENERGY,a.u. | -1.469000 | ||
| NORM | 1.000000 | < R > | 1.034735 | < R2 > | 1.270991 | < 1/R > | 1.387609 | < 1/R**2 > | 7.836361 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 7.340048 | .73695797 |
| 2 | 1s | 10.790476 | .19547377 |
| 3 | 1s | 2.214609 | .00408322 |
| 4 | 2s | 7.734564 | .09950872 |
| 5 | 3s | 8.869231 | -.02276596 |
| 6 | 4s | 15.077079 | .00463115 |
| 7 | 5s | 3.857735 | -.00080826 |
| ORB.ENERGY,a.u. | -20.744000 |
| NORM | 1.000000 | < R > | .198210 | < R2 > | .052884 | < 1/R > | 7.650596 | < 1/R**2 > | 118.576449 |
Total Energy= -73.32917283 a.u.
Kinetic Energy= 73.33142888 a.u.
Potential Energy= -146.66060172 a.u.
Virial Ratio = -1.99996923