(1s 2 2s 1 4s 1 ) 3 S C 2+
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 | 5.238021 | .07886156 |
| 2 | 2s | 1.022303 | -1.18037123 |
| 3 | 3s | .934741 | 3.30470567 |
| 4 | 4s | .871913 | -2.73827414 |
| 5 | 5s | 1.985757 | .13770530 |
| 6 | 4s | 4.102076 | -.05084335 |
| 7 | 5s | 13.682195 | .00047701 |
| 8 | 5s | .802792 | -.15371681 |
| ORB.ENERGY,a.u. | -.343300 | ||
| NORM | 1.000000 | < R > | 6.598602 | < R2 > | 48.828233 | < 1/R > | .211946 | < 1/R**2 > | .335139 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 5.132919 | .32181489 |
| 2 | 2s | 2.139441 | -.84960093 |
| 3 | 3s | 2.696806 | -.21866094 |
| 4 | 4s | 6.609859 | .01680473 |
| 5 | 3s | 6.896900 | .02351713 |
| 6 | 5s | 4.443256 | -.01595399 |
| 7 | 4s | 2.268273 | -.00886538 |
| 8 | 5s | 26.703764 | -.00012269 |
| 9 | 2s | 49.082807 | .00000621 |
| ORB.ENERGY,a.u. | -2.168100 | ||
| NORM | 1.000000 | < R > | 1.279753 | < R2 > | 1.912233 | < 1/R > | 1.118031 | < 1/R**2 > | 5.036322 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 5.281192 | .88224573 |
| 2 | 1s | 8.540683 | .12668397 |
| 3 | 2s | 3.700008 | .02237369 |
| 4 | 3s | 6.121177 | -.02458616 |
| 5 | 4s | 10.814661 | .00571380 |
| 6 | 5s | 5.562930 | -.00723700 |
| 7 | 3s | 21.287292 | -.00010647 |
| 8 | 4s | .548115 | .00023770 |
| ORB.ENERGY,a.u. | -12.472000 |
| NORM | 1.000000 | < R > | .267389 | < R2 > | .096272 | < 1/R > | 5.678597 | < 1/R**2 > | 65.487038 |
Total Energy= -35.06575999 a.u.
Kinetic Energy= 35.06928241 a.u.
Potential Energy= -70.13504239 a.u.
Virial Ratio = -1.99989956