(1s 2 2s 2 2p 6 3s 2 3p 1 3d 1 ) 1 P S 2+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 1132.
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 | 3d- electron | |
| 1 | 3d | 1.070646 | 1.11126144 |
| 2 | 4d | 1.274310 | -.21453234 |
| 3 | 3d | 2.692580 | .29128150 |
| 4 | 4d | 3.178515 | -.10646699 |
| 5 | 5d | 6.013836 | -.01130293 |
| 6 | 3d | 8.396056 | .00374679 |
| ORB.ENERGY,a.u. | -.530530 | ||
| NORM | 1.000000 | < R > | 2.920426 | < R2 > | 10.213841 | < 1/R > | .430867 | < 1/R**2 > | .250737 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 8.886740 | .09614364 |
| 2 | 3p | 13.760552 | -.00397932 |
| 3 | 4p | 1.523899 | .02575528 |
| 4 | 5p | 1.971120 | -.03560237 |
| 5 | 4p | 32.077945 | -.00015823 |
| 6 | 2p | 4.538913 | .33348028 |
| 7 | 2p | 1.537398 | -.57059588 |
| 8 | 3p | 2.269855 | -.52626532 |
| ORB.ENERGY,a.u. | -1.255200 | ||
| NORM | 1.000000 | < R > | 1.698583 | < R2 > | 3.335752 | < 1/R > | .786122 | < 1/R**2 > | 1.370485 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 3.020532 | -.28142454 |
| 2 | 1s | 11.652219 | .17570318 |
| 3 | 1s | 60.416847 | .00008219 |
| 4 | 2s | 5.659656 | -.21654214 |
| 5 | 3s | 2.299549 | .92575799 |
| 6 | 4s | 3.976689 | .19655287 |
| 7 | 3s | 34.398772 | -.00059744 |
| 8 | 5s | 2.019930 | .03452425 |
| 9 | 4s | 1.174477 | -.00056498 |
| ORB.ENERGY,a.u. | -1.708600 | ||
| NORM | 1.000000 | < R > | 1.566022 | < R2 > | 2.804494 | < 1/R > | .863862 | < 1/R**2 > | 4.317032 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 19.625657 | .00312084 |
| 2 | 2p | 8.924967 | .44584791 |
| 3 | 3p | 6.902455 | .50835820 |
| 4 | 5p | 3.813042 | .00509347 |
| 5 | 4p | 5.518565 | .14815599 |
| 6 | 5p | 27.875296 | -.00022603 |
| 7 | 4p | 32.634850 | -.00023956 |
| 8 | 3p | 5.071070 | .00026676 |
| 9 | 4p | 1.727517 | .00035214 |
| ORB.ENERGY,a.u. | -7.544900 | ||
| NORM | 1.000000 | < R > | .440194 | < R2 > | .241042 | < 1/R > | 2.958978 | < 1/R**2 > | 12.235768 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.010001 | .36725664 |
| 2 | 2s | 6.305152 | -.76623107 |
| 3 | 3s | 5.321946 | -.16186786 |
| 4 | 4s | 23.718101 | .00247590 |
| 5 | 2s | 5.338722 | -.19451086 |
| 6 | 3s | 17.795732 | .00547152 |
| 7 | 4s | 3.570860 | -.00185681 |
| 8 | 5s | 45.695927 | .00011552 |
| ORB.ENERGY,a.u. | -9.849800 | ||
| NORM | 1.000000 | < R > | .474443 | < R2 > | .266831 | < 1/R > | 3.081333 | < 1/R**2 > | 39.088083 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.555009 | 1.01449798 |
| 2 | 2s | 20.543284 | -.02542094 |
| 3 | 3s | 12.092481 | .02045028 |
| 4 | 4s | 16.225524 | -.00018810 |
| 5 | 4s | 31.376030 | .00163467 |
| 6 | 2s | 67.496994 | .00001801 |
| 7 | 5s | 14.511461 | -.00547209 |
| 8 | 3s | 6.586226 | .00045319 |
| 9 | 4s | 3.593998 | -.00001284 |
| ORB.ENERGY,a.u. | -92.338000 |
| NORM | 1.000000 | < R > | .097134 | < R2 > | .012681 | < 1/R > | 15.568184 | < 1/R**2 > | 488.890545 |
Total Energy= -395.70255745 a.u.
Kinetic Energy= 395.60838031 a.u.
Potential Energy= -791.31093777 a.u.
Virial Ratio = -2.00023806