(1s 2 2s 1 3d 1 ) 1 D N 3+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 1232.
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 | 1.326812 | 1.00203576 |
| 2 | 3d | 3.404679 | .01303925 |
| 3 | 5d | 6.654437 | .00094112 |
| 4 | 4d | 3.144331 | -.01212460 |
| 5 | 4d | 17.356966 | .00004105 |
| ORB.ENERGY,a.u. | -.883930 | ||
| NORM | 1.000000 | < R > | 2.637156 | < R2 > | 7.955515 | < 1/R > | .443541 | < 1/R**2 > | .237517 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 5.861004 | .35157376 |
| 2 | 2s | 2.680133 | -.85744355 |
| 3 | 3s | 3.137348 | -.23911124 |
| 4 | 4s | 7.884325 | .03076347 |
| 5 | 3s | 10.160553 | .01173343 |
| 6 | 5s | 5.408938 | -.01317667 |
| 7 | 4s | 2.198237 | -.01068615 |
| 8 | 5s | 13.643205 | .00202755 |
| 9 | 5s | 2.038014 | .00358567 |
| 10 | 2s | 28.163662 | .00005942 |
| ORB.ENERGY,a.u. | -3.087100 | ||
| NORM | 1.000000 | < R > | 1.052840 | < R2 > | 1.293481 | < 1/R > | 1.369662 | < 1/R**2 > | 7.572541 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 6.272955 | .89392525 |
| 2 | 1s | 10.053667 | .11226770 |
| 3 | 2s | 5.237916 | .01925619 |
| 4 | 3s | 7.676877 | -.02114438 |
| 5 | 4s | 12.868165 | .00512664 |
| 6 | 5s | 7.354980 | -.00501372 |
| 7 | 5s | 51.272671 | -.00001784 |
| 8 | 4s | 3.343983 | .00058194 |
| ORB.ENERGY,a.u. | -17.948000 |
| NORM | 1.000000 | < R > | .226956 | < R2 > | .069255 | < 1/R > | 6.678045 | < 1/R**2 > | 90.360800 |
Total Energy= -49.30902680 a.u.
Kinetic Energy= 49.21074346 a.u.
Potential Energy= -98.51977026 a.u.
Virial Ratio = -2.00199719