(1s 2 2s 1 3s 1 ) 3 S Na 7+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3030.
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 | 3s- electron | |
| 1 | 1s | 8.132290 | .22845003 |
| 2 | 2s | 3.569827 | -1.06738015 |
| 3 | 3s | 2.800425 | 1.67599974 |
| 4 | 4s | 5.170259 | -.13017420 |
| 5 | 5s | 9.290489 | -.02629619 |
| 6 | 4s | 17.617828 | .00281162 |
| 7 | 5s | 2.186382 | -.00744382 |
| 8 | 2s | 25.497279 | -.00019029 |
| 9 | 3s | 1.465683 | .00408563 |
| ORB.ENERGY,a.u. | -4.033900 | ||
| NORM | 1.000000 | < R > | 1.504703 | < R2 > | 2.558285 | < 1/R > | .952478 | < 1/R**2 > | 5.381379 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 9.277512 | .38994606 |
| 2 | 2s | 4.473178 | -.77500476 |
| 3 | 3s | 5.585127 | -.29591982 |
| 4 | 5s | 9.557765 | -.03522708 |
| 5 | 4s | 19.937381 | .00684589 |
| 6 | 5s | 26.788319 | -.00168382 |
| 7 | 4s | 71.310943 | .00001998 |
| ORB.ENERGY,a.u. | -10.300000 | ||
| NORM | 1.000000 | < R > | .616232 | < R2 > | .443102 | < 1/R > | 2.380937 | < 1/R**2 > | 22.906945 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 10.449671 | .94317695 |
| 2 | 1s | 17.109300 | .04912093 |
| 3 | 2s | 12.157428 | .01204699 |
| 4 | 3s | 7.323396 | .00245986 |
| 5 | 4s | 44.458506 | -.00060413 |
| 6 | 5s | 59.532114 | .00022002 |
| 7 | 5s | 12.687903 | .00015352 |
| 8 | 4s | 2.675169 | -.00032971 |
| ORB.ENERGY,a.u. | -49.899000 |
| NORM | 1.000000 | < R > | .141486 | < R2 > | .026838 | < 1/R > | 10.672573 | < 1/R**2 > | 229.704891 |
Total Energy= -129.23170633 a.u.
Kinetic Energy= 129.26169095 a.u.
Potential Energy= -258.49339728 a.u.
Virial Ratio = -1.99976803