(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 4141.
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 | .344765 | .95654088 |
| 2 | 5p | 1.029334 | .51322156 |
| 3 | 4p | 3.317357 | -.21805828 |
| 4 | 2p | 6.630462 | .08814577 |
| 5 | 5p | 2.426781 | -.20578016 |
| 6 | 3p | 9.102923 | -.01434146 |
| 7 | 4p | 29.307881 | -.00013883 |
| 8 | 4p | .454832 | -.47876830 |
| 9 | 5p | .321101 | -.01081633 |
| ORB.ENERGY,a.u. | -.412830 | ||
| NORM | 1.000000 | < R > | 5.510944 | < R2 > | 33.944133 | < 1/R > | .227028 | < 1/R**2 > | .137024 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 4.505524 | .28235193 |
| 2 | 2p | 1.153323 | -.88700220 |
| 3 | 3p | 2.311202 | -.42947988 |
| 4 | 2p | 7.948550 | .12660802 |
| 5 | 4p | 1.421337 | .27795087 |
| 6 | 3p | 9.922204 | -.03032112 |
| 7 | 4p | 13.771800 | .00555437 |
| 8 | 3p | .167435 | -.00208468 |
| 9 | 5p | .248441 | .00191454 |
| ORB.ENERGY,a.u. | -.994800 | ||
| NORM | 1.000000 | < R > | 1.772653 | < R2 > | 3.645242 | < 1/R > | .749540 | < 1/R**2 > | 1.239785 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 7.765578 | -.12419524 |
| 2 | 1s | 11.258607 | .21243484 |
| 3 | 1s | 47.502670 | .00018274 |
| 4 | 2s | 5.247646 | -.38568287 |
| 5 | 3s | 2.224210 | .89844536 |
| 6 | 4s | 3.860274 | .16928288 |
| 7 | 5s | 1.956329 | .03673114 |
| 8 | 3s | 32.041887 | -.00060385 |
| ORB.ENERGY,a.u. | -1.548400 | ||
| NORM | 1.000000 | < R > | 1.601150 | < R2 > | 2.938221 | < 1/R > | .843333 | < 1/R**2 > | 4.097475 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.081706 | .42980051 |
| 2 | 3p | 7.049704 | .50751853 |
| 3 | 4p | 5.662008 | .16640769 |
| 4 | 5p | 4.150838 | .00822121 |
| 5 | 2p | 26.918679 | .00118675 |
| 6 | 3p | 27.523252 | .00066149 |
| 7 | 4p | 2.014162 | .00035118 |
| 8 | 5p | 46.731336 | -.00002711 |
| ORB.ENERGY,a.u. | -7.085200 | ||
| NORM | 1.000000 | < R > | .440665 | < R2 > | .241595 | < 1/R > | 2.956310 | < 1/R**2 > | 12.215977 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.999349 | .36721406 |
| 2 | 2s | 6.340576 | -.76536824 |
| 3 | 3s | 5.381951 | -.16483709 |
| 4 | 4s | 25.496346 | .00217771 |
| 5 | 2s | 5.215911 | -.19276460 |
| 6 | 3s | 16.701218 | .00653378 |
| 7 | 4s | 3.706236 | -.00348867 |
| 8 | 5s | 53.139787 | .00004009 |
| ORB.ENERGY,a.u. | -9.396800 | ||
| NORM | 1.000000 | < R > | .475113 | < R2 > | .267677 | < 1/R > | 3.077164 | < 1/R**2 > | 38.991219 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.554423 | 1.01449750 |
| 2 | 2s | 21.756576 | -.02193238 |
| 3 | 3s | 10.717044 | .02054246 |
| 4 | 4s | 64.083042 | -.00032669 |
| 5 | 4s | 11.384651 | .00171118 |
| 6 | 5s | 84.450846 | .00010247 |
| 7 | 5s | 13.171470 | -.00939131 |
| 8 | 2s | 188.324330 | .00000092 |
| 9 | 3s | 1.944185 | -.00011770 |
| 10 | 2s | 1.518081 | .00011975 |
| 11 | 3s | 172.487477 | -.00000056 |
| ORB.ENERGY,a.u. | -91.855000 |
| NORM | 1.000000 | < R > | .097144 | < R2 > | .012684 | < 1/R > | 15.567183 | < 1/R**2 > | 488.841785 |
Total Energy= -396.58968025 a.u.
Kinetic Energy= 396.59070144 a.u.
Potential Energy= -793.18038169 a.u.
Virial Ratio = -1.99999743