(1s 2 2s 2 2p 1 3p 1 ) 3 S Mg 6+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3031.
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 | 3p- electron | |
| 1 | 2p | 3.670036 | .55396809 |
| 2 | 3p | 2.491248 | -1.26470632 |
| 3 | 2p | 7.719441 | .07924269 |
| 4 | 4p | 8.973942 | .02010900 |
| 5 | 5p | 2.349893 | .04566462 |
| 6 | 5p | 15.251905 | .00178656 |
| 7 | 4p | 2.099291 | -.04460210 |
| ORB.ENERGY,a.u. | -3.152900 | ||
| NORM | 1.000000 | < R > | 1.543661 | < R2 > | 2.721105 | < 1/R > | .873898 | < 1/R**2 > | 1.585197 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 4.702808 | 1.07392782 |
| 2 | 3p | 5.612513 | -.10007635 |
| 3 | 2p | 11.317036 | .02129649 |
| 4 | 5p | 13.450494 | .00349550 |
| 5 | 4p | 24.887182 | -.00046488 |
| 6 | 5p | 4.662308 | .01582217 |
| 7 | 4p | 4.514242 | -.00254028 |
| 8 | 5p | 79.164950 | -.00000735 |
| ORB.ENERGY,a.u. | -9.008200 | ||
| NORM | 1.000000 | < R > | .519975 | < R2 > | .328574 | < 1/R > | 2.440746 | < 1/R**2 > | 8.098311 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 10.537499 | .34507461 |
| 2 | 2s | 4.259490 | -.79769262 |
| 3 | 3s | 6.397146 | -.27650459 |
| 4 | 4s | 22.734680 | .00146649 |
| 5 | 5s | 12.613095 | -.01388679 |
| 6 | 5s | 5.049601 | .01803158 |
| ORB.ENERGY,a.u. | -9.202500 | ||
| NORM | 1.000000 | < R > | .594997 | < R2 > | .415242 | < 1/R > | 2.450208 | < 1/R**2 > | 24.334250 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 11.192935 | .92306850 |
| 2 | 1s | 17.423878 | .07873116 |
| 3 | 2s | 9.883768 | .01714439 |
| 4 | 3s | 12.666562 | -.01601984 |
| 5 | 4s | 61.842148 | -.00006577 |
| 6 | 5s | 27.627288 | .00106240 |
| ORB.ENERGY,a.u. | -56.187000 |
| NORM | 1.000000 | < R > | .129679 | < R2 > | .022556 | < 1/R > | 11.648239 | < 1/R**2 > | 273.653224 |
Total Energy= -174.87442538 a.u.
Kinetic Energy= 174.88404510 a.u.
Potential Energy= -349.75847048 a.u.
Virial Ratio = -1.99994499