(1s 2 2s 2 2p 6 3s 1 5s 1 ) 3 S S 4+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3050.
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 | 5s- electron | |
| 1 | 1s | 13.209794 | .04390011 |
| 2 | 2s | 4.900167 | -.19136587 |
| 3 | 3s | 2.268820 | .80554624 |
| 4 | 4s | 1.465977 | -2.21982677 |
| 5 | 5s | 1.220316 | 2.17864498 |
| 6 | 5s | 15.868099 | -.00493123 |
| 7 | 4s | 20.657892 | -.00149715 |
| 8 | 3s | 37.272002 | -.00006802 |
| ORB.ENERGY,a.u. | -.708600 | ||
| NORM | .999999 | < R > | 5.341302 | < R2 > | 31.839038 | < 1/R > | .258300 | < 1/R**2 > | .628262 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 1.399325 | 2.76671685 |
| 2 | 1s | 17.437428 | .02320564 |
| 3 | 2s | 5.914842 | -1.31459403 |
| 4 | 3s | 1.747912 | -.63676008 |
| 5 | 4s | 5.107519 | -.66338875 |
| 6 | 5s | 8.328315 | -.11171665 |
| 7 | 4s | 12.209415 | -.01133274 |
| 8 | 2s | 20.282098 | .00015372 |
| 9 | 5s | 1.122465 | -.00116830 |
| 10 | 3s | 43.634301 | -.00006385 |
| ORB.ENERGY,a.u. | -2.601800 | ||
| NORM | 1.000001 | < R > | 1.429619 | < R2 > | 2.316124 | < 1/R > | .957553 | < 1/R**2 > | 5.424041 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 8.900619 | .44843351 |
| 2 | 3p | 6.999853 | .48691742 |
| 3 | 5p | 4.875531 | .00991420 |
| 4 | 4p | 5.790460 | .15983351 |
| 5 | 2p | 19.396563 | .00359196 |
| 6 | 5p | 38.313176 | -.00015543 |
| 7 | 3p | 92.226867 | .00000217 |
| 8 | 4p | 1.085292 | .00002395 |
| ORB.ENERGY,a.u. | -8.689900 | ||
| NORM | 1.000000 | < R > | .437723 | < R2 > | .237772 | < 1/R > | 2.970487 | < 1/R**2 > | 12.315417 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.938387 | .37086035 |
| 2 | 2s | 6.562690 | -.82788522 |
| 3 | 3s | 5.700092 | -.30153026 |
| 4 | 4s | 26.531484 | .00181140 |
| 5 | 3s | 16.035619 | .00877968 |
| 6 | 2s | 3.232882 | -.01246401 |
| 7 | 5s | 1.607133 | .00161998 |
| 8 | 4s | 1.184580 | -.00180950 |
| ORB.ENERGY,a.u. | -11.103000 | ||
| NORM | 1.000000 | < R > | .473654 | < R2 > | .265828 | < 1/R > | 3.086045 | < 1/R**2 > | 39.195733 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.602363 | 1.00994826 |
| 2 | 2s | 21.951715 | -.01867297 |
| 3 | 3s | 12.523407 | .01836657 |
| 4 | 3s | 73.529569 | -.00010703 |
| 5 | 4s | 9.998945 | .00183268 |
| 6 | 4s | 54.461779 | -.00036079 |
| 7 | 5s | 13.795988 | -.00440675 |
| 8 | 2s | 121.817569 | -.00000447 |
| 9 | 3s | 2.344907 | .00009461 |
| 10 | 5s | 3.224239 | -.00008722 |
| ORB.ENERGY,a.u. | -93.690000 |
| NORM | 1.000000 | < R > | .097124 | < R2 > | .012678 | < 1/R > | 15.569240 | < 1/R**2 > | 488.943933 |
Total Energy= -391.47790611 a.u.
Kinetic Energy= 391.48200546 a.u.
Potential Energy= -782.95991157 a.u.
Virial Ratio = -1.99998953