(1s 2 2s 1 4s 1 ) 3 S P 11+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3040.
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 | 4s- electron | |
| 1 | 1s | 10.833224 | .16502724 |
| 2 | 2s | 3.564118 | -1.76853842 |
| 3 | 3s | 3.164860 | 5.05497610 |
| 4 | 4s | 3.102032 | -4.17709504 |
| 5 | 5s | 5.182188 | .15581488 |
| 6 | 4s | 9.560380 | -.05027614 |
| 7 | 5s | 28.155515 | .00128591 |
| 8 | 4s | 38.152393 | .00028224 |
| ORB.ENERGY,a.u. | -4.797700 | ||
| NORM | 1.000000 | < R > | 1.884341 | < R2 > | 3.989042 | < 1/R > | .777247 | < 1/R**2 > | 4.796885 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.277195 | .42607989 |
| 2 | 2s | 6.481809 | -.80686015 |
| 3 | 3s | 7.725391 | -.30264852 |
| 4 | 5s | 13.406404 | -.02448669 |
| 5 | 4s | 26.674946 | .00558972 |
| 6 | 5s | 35.284910 | -.00139456 |
| 7 | 4s | 92.831680 | .00001859 |
| ORB.ENERGY,a.u. | -21.834000 | ||
| NORM | 1.000000 | < R > | .436829 | < R2 > | .222573 | < 1/R > | 3.378292 | < 1/R**2 > | 46.009661 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 14.422165 | .93815658 |
| 2 | 1s | 22.661008 | .04980806 |
| 3 | 2s | 16.832576 | .01681323 |
| 4 | 3s | 3.031933 | .00181207 |
| 5 | 4s | 61.365695 | -.00043147 |
| 6 | 5s | 82.263290 | .00015663 |
| 7 | 5s | 14.417234 | .00105438 |
| 8 | 4s | 3.955582 | -.00163999 |
| ORB.ENERGY,a.u. | -97.975000 |
| NORM | 1.000000 | < R > | .102715 | < R2 > | .014122 | < 1/R > | 14.673445 | < 1/R**2 > | 433.208686 |
Total Energy= -242.91410830 a.u.
Kinetic Energy= 242.92849933 a.u.
Potential Energy= -485.84260763 a.u.
Virial Ratio = -1.99994076