(1s 2 2s 2 2p 6 3s 2 3p 1 4p 1 ) 3 P P +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3141.
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 | 4p- electron | |
| 1 | 2p | .720123 | -.61231952 |
| 2 | 5p | 1.428444 | .08806940 |
| 3 | 4p | .867130 | .77714563 |
| 4 | 2p | 4.759084 | .07610215 |
| 5 | 5p | 8.637759 | -.01327686 |
| 6 | 4p | 10.954128 | -.01058950 |
| 7 | 3p | .670886 | .63871100 |
| 8 | 3p | 14.130946 | -.00228739 |
| ORB.ENERGY,a.u. | -.252700 | ||
| NORM | 1.000000 | < R > | 5.765559 | < R2 > | 36.418001 | < 1/R > | .193802 | < 1/R**2 > | .052868 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 4p | .838070 | .59727955 |
| 2 | 5p | .944753 | -.31664694 |
| 3 | 2p | 4.241210 | .28586787 |
| 4 | 2p | 1.121645 | -.61366037 |
| 5 | 3p | 1.949136 | -.58935131 |
| 6 | 2p | 8.272563 | .08870116 |
| 7 | 3p | 13.231573 | -.00279853 |
| 8 | 4p | 56.026011 | .00001376 |
| 9 | 2p | 27.617096 | .00009763 |
| ORB.ENERGY,a.u. | -.704340 | ||
| NORM | 1.000000 | < R > | 1.941520 | < R2 > | 4.653391 | < 1/R > | .692328 | < 1/R**2 > | 1.058569 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 5.420160 | -.14799280 |
| 2 | 1s | 10.613072 | .18586039 |
| 3 | 1s | 39.395968 | .00028903 |
| 4 | 2s | 4.645287 | -.31900184 |
| 5 | 3s | 2.011583 | .91565067 |
| 6 | 4s | 3.494772 | .14914864 |
| 7 | 3s | 28.953297 | -.00060439 |
| 8 | 5s | 1.759633 | .03341558 |
| ORB.ENERGY,a.u. | -1.069600 | ||
| NORM | 1.000000 | < R > | 1.774378 | < R2 > | 3.604707 | < 1/R > | .755510 | < 1/R**2 > | 3.246379 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 7.925569 | .47461862 |
| 2 | 3p | 6.071019 | .49879039 |
| 3 | 4p | 4.806576 | .12614455 |
| 4 | 5p | 3.119763 | .00315873 |
| 5 | 2p | 15.361770 | .00812578 |
| 6 | 4p | 26.418240 | -.00068517 |
| 7 | 3p | 32.747117 | -.00008223 |
| 8 | 3p | .805220 | .00005843 |
| ORB.ENERGY,a.u. | -5.700400 | ||
| NORM | 1.000000 | < R > | .483034 | < R2 > | .291307 | < 1/R > | 2.707938 | < 1/R**2 > | 10.295146 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.194540 | .36019839 |
| 2 | 2s | 5.445508 | -.77641924 |
| 3 | 3s | 4.878162 | -.17111050 |
| 4 | 5s | 24.181897 | .00151373 |
| 5 | 2s | 6.754770 | -.17542457 |
| 6 | 3s | 15.529971 | .00747402 |
| 7 | 4s | 3.743325 | -.00396162 |
| 8 | 4s | 28.471473 | .00134339 |
| 9 | 5s | 16.646000 | .00004652 |
| ORB.ENERGY,a.u. | -7.776800 | ||
| NORM | 1.000000 | < R > | .514820 | < R2 > | .314745 | < 1/R > | 2.836012 | < 1/R**2 > | 33.148859 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 14.560772 | 1.01529345 |
| 2 | 2s | 19.687327 | -.02550445 |
| 3 | 3s | 11.154684 | .01967294 |
| 4 | 4s | 50.484241 | -.00002039 |
| 5 | 4s | 29.796550 | .00126853 |
| 6 | 2s | 59.715977 | .00003430 |
| 7 | 5s | 13.210086 | -.00537509 |
| 8 | 3s | 6.725046 | .00075456 |
| 9 | 4s | 2.020372 | -.00000376 |
| ORB.ENERGY,a.u. | -79.654000 |
| NORM | 1.000000 | < R > | .103796 | < R2 > | .014485 | < 1/R > | 14.574321 | < 1/R**2 > | 428.640923 |
Total Energy= -339.89197473 a.u.
Kinetic Energy= 339.89769306 a.u.
Potential Energy= -679.78966779 a.u.
Virial Ratio = -1.99998318