(1s 2 2s 2 2p 6 3s 2 3p 2 4p 1 ) 4 D S +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 4241.
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 | 4p- electron | |
| 1 | 2p | .447439 | .68603548 |
| 2 | 5p | 1.039001 | .52845012 |
| 3 | 4p | 3.331268 | -.23193771 |
| 4 | 2p | 6.674549 | .09033799 |
| 5 | 5p | 2.439392 | -.23060022 |
| 6 | 3p | 9.177342 | -.01423223 |
| 7 | 4p | 29.467671 | -.00013999 |
| 8 | 3p | .304090 | -.28395463 |
| 9 | 5p | .373338 | .15052884 |
| ORB.ENERGY,a.u. | -.420310 | ||
| NORM | 1.000001 | < R > | 5.399315 | < R2 > | 32.614680 | < 1/R > | .233247 | < 1/R**2 > | .146988 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 4.582228 | .30489690 |
| 2 | 2p | 1.211589 | -.89449389 |
| 3 | 3p | 2.292463 | -.38703611 |
| 4 | 2p | 8.903804 | .08907923 |
| 5 | 4p | 1.464188 | .23641512 |
| 6 | 3p | 13.748620 | -.00375679 |
| 7 | 4p | 32.046145 | -.00014775 |
| 8 | 3p | .494860 | -.00105433 |
| ORB.ENERGY,a.u. | -.994800 | ||
| NORM | 1.000000 | < R > | 1.775219 | < R2 > | 3.655597 | < 1/R > | .748304 | < 1/R**2 > | 1.235532 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 7.766414 | -.12418414 |
| 2 | 1s | 11.258674 | .21242279 |
| 3 | 1s | 47.487920 | .00018282 |
| 4 | 2s | 5.247682 | -.38564831 |
| 5 | 3s | 2.224060 | .89839965 |
| 6 | 4s | 3.860432 | .16929172 |
| 7 | 5s | 1.953250 | .03684584 |
| 8 | 3s | 32.048284 | -.00060310 |
| ORB.ENERGY,a.u. | -1.548400 | ||
| NORM | 1.000000 | < R > | 1.601340 | < R2 > | 2.939043 | < 1/R > | .843247 | < 1/R**2 > | 4.096644 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.081642 | .42980869 |
| 2 | 3p | 7.049708 | .50750980 |
| 3 | 4p | 5.662144 | .16640315 |
| 4 | 5p | 4.153526 | .00821312 |
| 5 | 2p | 26.915584 | .00118720 |
| 6 | 3p | 27.523773 | .00066145 |
| 7 | 4p | 2.005975 | .00035242 |
| 8 | 5p | 46.772236 | -.00002712 |
| ORB.ENERGY,a.u. | -7.085200 | ||
| NORM | 1.000000 | < R > | .440660 | < R2 > | .241588 | < 1/R > | 2.956329 | < 1/R**2 > | 12.216099 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.999339 | .36721419 |
| 2 | 2s | 6.340576 | -.76536852 |
| 3 | 3s | 5.381938 | -.16483724 |
| 4 | 4s | 25.495821 | .00217750 |
| 5 | 2s | 5.215911 | -.19276467 |
| 6 | 3s | 16.700693 | .00653398 |
| 7 | 4s | 3.706634 | -.00348833 |
| 8 | 5s | 53.086016 | .00004024 |
| ORB.ENERGY,a.u. | -9.396800 | ||
| NORM | 1.000000 | < R > | .475114 | < R2 > | .267677 | < 1/R > | 3.077162 | < 1/R**2 > | 38.991164 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.554423 | 1.01449748 |
| 2 | 2s | 21.756601 | -.02193235 |
| 3 | 3s | 10.717011 | .02054254 |
| 4 | 4s | 64.082430 | -.00032669 |
| 5 | 4s | 11.384893 | .00171112 |
| 6 | 5s | 84.450851 | .00010247 |
| 7 | 5s | 13.171462 | -.00939131 |
| 8 | 2s | 188.288085 | .00000092 |
| 9 | 3s | 1.944596 | -.00011768 |
| 10 | 2s | 1.518411 | .00011974 |
| 11 | 3s | 172.425714 | -.00000056 |
| ORB.ENERGY,a.u. | -91.855000 |
| NORM | 1.000000 | < R > | .097144 | < R2 > | .012684 | < 1/R > | 15.567183 | < 1/R**2 > | 488.841764 |
Total Energy= -396.58922944 a.u.
Kinetic Energy= 396.59819294 a.u.
Potential Energy= -793.18742238 a.u.
Virial Ratio = -1.99997740