(1s 2 2s 2 2p 6 3s 2 4s 1 ) 2 S P 2+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2040.
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 | 12.447075 | .04830094 |
| 2 | 2s | 4.682546 | -.20128583 |
| 3 | 3s | 2.175372 | .49562702 |
| 4 | 4s | .970760 | -3.30829491 |
| 5 | 5s | 1.058713 | 1.81281150 |
| 6 | 5s | 14.838271 | -.00477227 |
| 7 | 2s | .676798 | .49232199 |
| 8 | 4s | 18.742555 | -.00138280 |
| 9 | 3s | 37.160919 | -.00004769 |
| ORB.ENERGY,a.u. | -.555970 | ||
| NORM | 1.000000 | < R > | 4.157145 | < R2 > | 19.292891 | < 1/R > | .315457 | < 1/R**2 > | .702207 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 5s | .819058 | -.00064074 |
| 2 | 1s | 1.271222 | 2.22164561 |
| 3 | 1s | 15.751277 | .02703557 |
| 4 | 2s | 5.278679 | -1.14454931 |
| 5 | 3s | 1.412077 | -.30293678 |
| 6 | 4s | 4.283578 | -.51228253 |
| 7 | 5s | 6.973330 | -.13593465 |
| 8 | 3s | 51.304420 | -.00014643 |
| 9 | 2s | 1.004672 | .07127608 |
| 10 | 4s | 81.106619 | .00004671 |
| ORB.ENERGY,a.u. | -1.571700 | ||
| NORM | .999999 | < R > | 1.703990 | < R2 > | 3.310933 | < 1/R > | .789363 | < 1/R**2 > | 3.574718 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 8.146670 | .45299666 |
| 2 | 3p | 6.277186 | .49848797 |
| 3 | 4p | 5.021601 | .15219511 |
| 4 | 5p | 3.744429 | .00582758 |
| 5 | 2p | 17.671734 | .00433253 |
| 6 | 5p | 35.356057 | -.00017901 |
| 7 | 4p | 109.054560 | .00000388 |
| 8 | 3p | 225.628515 | .00000038 |
| 9 | 4p | 1.557913 | -.00009287 |
| ORB.ENERGY,a.u. | -6.198300 | ||
| NORM | 1.000000 | < R > | .482357 | < R2 > | .290310 | < 1/R > | 2.710577 | < 1/R**2 > | 10.311957 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.236183 | .35895788 |
| 2 | 2s | 5.461965 | -.77317354 |
| 3 | 3s | 4.839536 | -.17020227 |
| 4 | 4s | 19.218783 | .00612642 |
| 5 | 2s | 6.604703 | -.17893452 |
| 6 | 3s | 21.234847 | .00365216 |
| 7 | 5s | 34.500395 | .00026161 |
| 8 | 4s | 3.845409 | -.00106419 |
| 9 | 2s | 63.735648 | .00001316 |
| 10 | 5s | 1.222857 | .00006733 |
| ORB.ENERGY,a.u. | -8.262700 | ||
| NORM | 1.000000 | < R > | .513905 | < R2 > | .313481 | < 1/R > | 2.840781 | < 1/R**2 > | 33.251256 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 14.570282 | 1.01435033 |
| 2 | 2s | 20.439349 | -.02220004 |
| 3 | 3s | 10.613974 | .01918845 |
| 4 | 4s | 58.627041 | -.00051483 |
| 5 | 4s | 10.097144 | .00282906 |
| 6 | 5s | 74.471753 | .00018915 |
| 7 | 5s | 12.476249 | -.00816681 |
| 8 | 2s | 2.738567 | -.00010162 |
| 9 | 2s | 3.262342 | .00023737 |
| 10 | 3s | 122.889728 | -.00000983 |
| ORB.ENERGY,a.u. | -80.167000 |
| NORM | 1.000000 | < R > | .103786 | < R2 > | .014482 | < 1/R > | 14.575191 | < 1/R**2 > | 428.679864 |
Total Energy= -339.11852851 a.u.
Kinetic Energy= 339.11854195 a.u.
Potential Energy= -678.23707046 a.u.
Virial Ratio = -1.99999996