(1s 2 2s 2 2p 6 3s 2 3p 4 5d 1 ) 2 D Ar +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2252.
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 | 5d- electron | |
| 1 | 5d | 5.814112 | .01104464 |
| 2 | 3d | 6.290718 | .00971422 |
| 3 | 3d | .605288 | .73417126 |
| 4 | 4d | .454637 | -3.47862690 |
| 5 | 5d | .408749 | 2.88183042 |
| 6 | 3d | .441217 | .48127222 |
| 7 | 3d | 1.572325 | .26206606 |
| 8 | 4d | 1.971893 | -.16413733 |
| ORB.ENERGY,a.u. | -.271210 | ||
| NORM | .999998 | < R > | 15.919966 | < R2 > | 291.468813 | < 1/R > | .097374 | < 1/R**2 > | .027646 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 3.834404 | .97905732 |
| 2 | 2p | 2.067666 | -1.19818516 |
| 3 | 3p | 4.560118 | -.46951672 |
| 4 | 2p | 10.448251 | .08300903 |
| 5 | 3p | 17.876419 | -.00202638 |
| 6 | 4p | 2.066391 | -.05490845 |
| 7 | 5p | 2.218312 | -.04293472 |
| 8 | 5p | 48.723250 | -.00004099 |
| 9 | 3p | .792993 | -.00094896 |
| ORB.ENERGY,a.u. | -1.155800 | ||
| NORM | 1.000000 | < R > | 1.473904 | < R2 > | 2.531413 | < 1/R > | .909280 | < 1/R**2 > | 1.821836 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 1.438057 | .76779522 |
| 2 | 1s | 9.982866 | .18045575 |
| 3 | 2s | 5.339292 | -.73153338 |
| 4 | 3s | 2.826487 | .52724556 |
| 5 | 4s | 5.839539 | .06910132 |
| 6 | 2s | 10.543294 | -.16900329 |
| 7 | 2s | 18.449876 | -.00536438 |
| 8 | 5s | 1.924544 | -.03207274 |
| 9 | 4s | 30.435791 | .00056367 |
| ORB.ENERGY,a.u. | -1.890200 | ||
| NORM | 1.000000 | < R > | 1.343074 | < R2 > | 2.070758 | < 1/R > | 1.016950 | < 1/R**2 > | 6.068410 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.897887 | .47259726 |
| 2 | 3p | 8.064379 | .47425817 |
| 3 | 4p | 6.704987 | .14353569 |
| 4 | 5p | 5.292997 | .00963327 |
| 5 | 2p | 20.011466 | .00691716 |
| 6 | 5p | 15.406748 | -.00705464 |
| 7 | 3p | 48.568978 | .00003734 |
| 8 | 3p | 2.234082 | .00150777 |
| ORB.ENERGY,a.u. | -9.912200 | ||
| NORM | 1.000000 | < R > | .375315 | < R2 > | .174379 | < 1/R > | 3.450594 | < 1/R**2 > | 16.531949 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 14.489558 | .38362512 |
| 2 | 2s | 7.544837 | -.80325669 |
| 3 | 3s | 6.939107 | -.26219280 |
| 4 | 4s | 30.424184 | .00159670 |
| 5 | 3s | 17.940939 | .00716145 |
| 6 | 2s | 4.311392 | -.08028153 |
| 7 | 5s | 3.284243 | -.01148846 |
| 8 | 4s | 2.971605 | .01404807 |
| ORB.ENERGY,a.u. | -12.611000 | ||
| NORM | 1.000000 | < R > | .411769 | < R2 > | .200653 | < 1/R > | 3.559418 | < 1/R**2 > | 52.088504 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 17.580824 | 1.00985996 |
| 2 | 2s | 22.411681 | -.01728739 |
| 3 | 3s | 14.920193 | .01754130 |
| 4 | 4s | 51.130878 | -.00050663 |
| 5 | 4s | 12.552914 | .00288782 |
| 6 | 5s | 60.165371 | .00012281 |
| 7 | 5s | 16.004610 | -.00409522 |
| 8 | 2s | 34.437067 | -.00228499 |
| 9 | 2s | 85.513302 | .00004382 |
| 10 | 5s | 3.806166 | -.00002730 |
| ORB.ENERGY,a.u. | -118.470000 |
| NORM | 1.000000 | < R > | .086097 | < R2 > | .009958 | < 1/R > | 17.554051 | < 1/R**2 > | 621.170278 |
Total Energy= -525.40000270 a.u.
Kinetic Energy= 525.38948052 a.u.
Potential Energy= -1050.78948323 a.u.
Virial Ratio = -2.00002003