(1s 2 2s 2 2p 6 3s 2 3p 1 3d 1 ) 1 P P +
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 | .669893 | 1.04516519 |
| 2 | 4d | .878849 | -.07920479 |
| 3 | 3d | 2.041287 | .17558656 |
| 4 | 4d | 2.344778 | -.07931852 |
| 5 | 5d | 4.589955 | -.00843342 |
| 6 | 3d | 7.244397 | .00218865 |
| ORB.ENERGY,a.u. | -.219730 | ||
| NORM | 1.000000 | < R > | 5.047152 | < R2 > | 29.765763 | < 1/R > | .242467 | < 1/R**2 > | .078243 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 3.844970 | .32143512 |
| 2 | 2p | 1.408439 | -.75572647 |
| 3 | 3p | 1.823320 | -.35708140 |
| 4 | 2p | 7.697193 | .11567349 |
| 5 | 3p | 11.001864 | -.01142840 |
| 6 | 4p | .794626 | -.02181409 |
| 7 | 5p | 19.139125 | .00105031 |
| 8 | 5p | .907280 | .02125802 |
| ORB.ENERGY,a.u. | -.704340 | ||
| NORM | 1.000000 | < R > | 1.975087 | < R2 > | 4.505411 | < 1/R > | .669140 | < 1/R**2 > | .990841 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 4.446310 | -.16802266 |
| 2 | 1s | 10.775536 | .17362283 |
| 3 | 1s | 48.794460 | .00013986 |
| 4 | 2s | 4.760525 | -.27066512 |
| 5 | 3s | 1.971379 | .86913944 |
| 6 | 4s | 3.379679 | .19156946 |
| 7 | 3s | 30.479548 | -.00065507 |
| 8 | 5s | 1.706232 | .03106742 |
| ORB.ENERGY,a.u. | -1.069600 | ||
| NORM | 1.000000 | < R > | 1.781383 | < R2 > | 3.637839 | < 1/R > | .752950 | < 1/R**2 > | 3.224597 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 7.924851 | .47481820 |
| 2 | 3p | 6.070992 | .49861291 |
| 3 | 4p | 4.807671 | .12608189 |
| 4 | 5p | 3.092151 | .00320244 |
| 5 | 2p | 15.365776 | .00812088 |
| 6 | 4p | 26.418280 | -.00068435 |
| 7 | 3p | 32.756931 | -.00008222 |
| 8 | 3p | .893702 | .00011069 |
| ORB.ENERGY,a.u. | -5.700400 | ||
| NORM | 1.000000 | < R > | .482972 | < R2 > | .291237 | < 1/R > | 2.708260 | < 1/R**2 > | 10.297393 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.195171 | .36021695 |
| 2 | 2s | 5.445682 | -.77638514 |
| 3 | 3s | 4.880352 | -.17106799 |
| 4 | 5s | 24.202259 | .00151446 |
| 5 | 2s | 6.753921 | -.17541380 |
| 6 | 3s | 15.537246 | .00745997 |
| 7 | 4s | 3.736199 | -.00393921 |
| 8 | 4s | 28.490819 | .00133254 |
| ORB.ENERGY,a.u. | -7.776800 | ||
| NORM | 1.000000 | < R > | .514752 | < R2 > | .314654 | < 1/R > | 2.836378 | < 1/R**2 > | 33.156760 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 14.560844 | 1.01529204 |
| 2 | 2s | 19.685678 | -.02550268 |
| 3 | 3s | 11.157101 | .01966747 |
| 4 | 4s | 50.896827 | -.00002058 |
| 5 | 4s | 29.798665 | .00126853 |
| 6 | 2s | 59.793645 | .00003398 |
| 7 | 5s | 13.214423 | -.00537292 |
| 8 | 3s | 6.721457 | .00075542 |
| 9 | 4s | 1.730782 | -.00000331 |
| ORB.ENERGY,a.u. | -79.654000 |
| NORM | 1.000000 | < R > | .103795 | < R2 > | .014485 | < 1/R > | 14.574419 | < 1/R**2 > | 428.645426 |
Total Energy= -339.90010524 a.u.
Kinetic Energy= 339.86484530 a.u.
Potential Energy= -679.76495054 a.u.
Virial Ratio = -2.00010375