(1s 2 2s 2 2p 6 3s 2 3p 1 4s 1 ) 3 P P +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3140.
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 | 8.770796 | .06604982 |
| 2 | 2s | 7.507750 | -.12090340 |
| 3 | 3s | 2.197085 | .36569231 |
| 4 | 4s | .867518 | -2.60647690 |
| 5 | 5s | .957737 | 1.20563236 |
| 6 | 5s | 10.655377 | -.00853832 |
| 7 | 4s | 6.324867 | -.07622280 |
| 8 | 3s | 16.218464 | .00213986 |
| 9 | 2s | .604861 | .41770025 |
| 10 | 4s | 47.980881 | -.00002522 |
| ORB.ENERGY,a.u. | -.317240 | ||
| NORM | 1.000000 | < R > | 4.875703 | < R2 > | 26.644202 | < 1/R > | .264574 | < 1/R**2 > | .470584 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 7.624660 | .11664654 |
| 2 | 3p | 10.797871 | -.01240819 |
| 3 | 4p | 1.288274 | -.05415357 |
| 4 | 5p | 18.951811 | .00111649 |
| 5 | 5p | .670320 | -.00036130 |
| 6 | 2p | 3.821902 | .30962391 |
| 7 | 2p | 1.399410 | -.72524312 |
| 8 | 3p | 1.861888 | -.34646635 |
| ORB.ENERGY,a.u. | -.704340 | ||
| NORM | 1.000000 | < R > | 2.021282 | < R2 > | 4.748166 | < 1/R > | .655158 | < 1/R**2 > | .950697 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 1.493384 | 1.89683768 |
| 2 | 1s | 17.182891 | .01646513 |
| 3 | 2s | 5.474817 | -1.09097222 |
| 4 | 3s | 2.141023 | -.20336376 |
| 5 | 4s | 4.600765 | -.47510619 |
| 6 | 5s | 7.336514 | -.10815150 |
| 7 | 4s | 2.181466 | .31597489 |
| 8 | 3s | 42.051492 | -.00005282 |
| 9 | 5s | 1.241714 | .01121400 |
| ORB.ENERGY,a.u. | -1.069600 | ||
| NORM | 1.000001 | < R > | 1.776214 | < R2 > | 3.618440 | < 1/R > | .755688 | < 1/R**2 > | 3.251786 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 7.925829 | .47453512 |
| 2 | 3p | 6.071064 | .49887107 |
| 3 | 4p | 4.804476 | .12620001 |
| 4 | 5p | 3.148719 | .00311758 |
| 5 | 2p | 15.359137 | .00812677 |
| 6 | 4p | 26.424602 | -.00068640 |
| 7 | 3p | 32.687849 | -.00008227 |
| 8 | 3p | .504288 | .00000468 |
| ORB.ENERGY,a.u. | -5.700400 | ||
| NORM | 1.000000 | < R > | .483078 | < R2 > | .291364 | < 1/R > | 2.707754 | < 1/R**2 > | 10.293943 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.195495 | .36023165 |
| 2 | 2s | 5.446262 | -.77636555 |
| 3 | 3s | 4.879698 | -.17107519 |
| 4 | 5s | 24.074927 | .00153935 |
| 5 | 2s | 6.753063 | -.17543871 |
| 6 | 3s | 15.602542 | .00744590 |
| 7 | 4s | 3.750186 | -.00389231 |
| 8 | 4s | 28.482786 | .00132195 |
| 9 | 5s | 1.484340 | -.00004024 |
| ORB.ENERGY,a.u. | -7.776800 | ||
| NORM | 1.000000 | < R > | .514718 | < R2 > | .314611 | < 1/R > | 2.836587 | < 1/R**2 > | 33.161548 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 14.560847 | 1.01529163 |
| 2 | 2s | 19.685018 | -.02550201 |
| 3 | 3s | 11.157874 | .01966574 |
| 4 | 4s | 51.159261 | -.00002059 |
| 5 | 4s | 29.806611 | .00126842 |
| 6 | 2s | 59.939377 | .00003365 |
| 7 | 5s | 13.216145 | -.00537208 |
| 8 | 3s | 6.717145 | .00075616 |
| 9 | 4s | 1.001085 | -.00000669 |
| ORB.ENERGY,a.u. | -79.654000 |
| NORM | 1.000000 | < R > | .103795 | < R2 > | .014485 | < 1/R > | 14.574431 | < 1/R**2 > | 428.645676 |
Total Energy= -339.95845621 a.u.
Kinetic Energy= 339.96171685 a.u.
Potential Energy= -679.92017306 a.u.
Virial Ratio = -1.99999041