(1s 2 2s 2 2p 6 3s 2 3p 1 3d 1 ) 3 F P +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3332.
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 | .858858 | 1.16574187 |
| 2 | 4d | .950629 | -.40290959 |
| 3 | 3d | 1.896895 | .51567727 |
| 4 | 4d | 2.416260 | -.21423975 |
| 5 | 5d | 4.809049 | -.01850028 |
| 6 | 3d | 7.256397 | .00469747 |
| ORB.ENERGY,a.u. | -.314550 | ||
| NORM | 1.000000 | < R > | 3.202422 | < R2 > | 12.341296 | < 1/R > | .389733 | < 1/R**2 > | .199740 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 7.855200 | .09922197 |
| 2 | 3p | 11.361076 | -.00871122 |
| 3 | 4p | 1.161996 | -.08680058 |
| 4 | 5p | 19.210236 | .00087761 |
| 5 | 5p | 1.297467 | .05766050 |
| 6 | 2p | 3.976665 | .27882337 |
| 7 | 2p | 1.234379 | -.76594891 |
| 8 | 3p | 1.973283 | -.29401501 |
| ORB.ENERGY,a.u. | -.704340 | ||
| NORM | 1.000000 | < R > | 2.099121 | < R2 > | 5.142435 | < 1/R > | .630127 | < 1/R**2 > | .877878 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 4.483657 | -.16407579 |
| 2 | 1s | 10.784536 | .17110103 |
| 3 | 1s | 55.353424 | .00009372 |
| 4 | 2s | 4.760874 | -.26672973 |
| 5 | 3s | 1.948312 | .85326405 |
| 6 | 4s | 3.397656 | .19678251 |
| 7 | 3s | 31.017890 | -.00070295 |
| 8 | 5s | 1.670910 | .05316856 |
| 9 | 4s | 1.253932 | -.00678773 |
| 10 | 4s | 96.555260 | -.00000371 |
| ORB.ENERGY,a.u. | -1.069600 | ||
| NORM | 1.000000 | < R > | 1.807505 | < R2 > | 3.756421 | < 1/R > | .742350 | < 1/R**2 > | 3.129238 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 7.923346 | .47521253 |
| 2 | 3p | 6.070902 | .49825219 |
| 3 | 4p | 4.810450 | .12594744 |
| 4 | 5p | 3.137334 | .00311180 |
| 5 | 2p | 15.371116 | .00811726 |
| 6 | 4p | 26.417362 | -.00068296 |
| 7 | 3p | 32.771308 | -.00008219 |
| 8 | 3p | .863434 | .00006768 |
| ORB.ENERGY,a.u. | -5.700400 | ||
| NORM | 1.000000 | < R > | .482821 | < R2 > | .291025 | < 1/R > | 2.708929 | < 1/R**2 > | 10.301921 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.195847 | .36020650 |
| 2 | 2s | 5.445214 | -.77640535 |
| 3 | 3s | 4.879467 | -.17108677 |
| 4 | 5s | 24.058384 | .00150080 |
| 5 | 2s | 6.755972 | -.17539611 |
| 6 | 3s | 15.654572 | .00742027 |
| 7 | 4s | 3.688957 | -.00387846 |
| 8 | 4s | 28.294085 | .00132795 |
| 9 | 5s | 1.587312 | -.00007358 |
| ORB.ENERGY,a.u. | -7.776800 | ||
| NORM | 1.000000 | < R > | .514744 | < R2 > | .314655 | < 1/R > | 2.836498 | < 1/R**2 > | 33.159735 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 14.560955 | 1.01529002 |
| 2 | 2s | 19.683249 | -.02550018 |
| 3 | 3s | 11.160621 | .01965960 |
| 4 | 4s | 51.456572 | -.00002090 |
| 5 | 4s | 29.799023 | .00126858 |
| 6 | 2s | 59.874117 | .00003357 |
| 7 | 5s | 13.220473 | -.00536994 |
| 8 | 3s | 6.714306 | .00075701 |
| 9 | 4s | 1.440191 | -.00000264 |
| ORB.ENERGY,a.u. | -79.654000 |
| NORM | 1.000000 | < R > | .103793 | < R2 > | .014485 | < 1/R > | 14.574567 | < 1/R**2 > | 428.652382 |
Total Energy= -339.91160767 a.u.
Kinetic Energy= 339.96005937 a.u.
Potential Energy= -679.87166704 a.u.
Virial Ratio = -1.99985748