(1s 2 2s 2 2p 5 4d 1 ) 3 P S 6+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3142.
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 | 4d- electron | |
| 1 | 3d | 2.121796 | 1.12934259 |
| 2 | 4d | 1.788698 | -1.68988104 |
| 3 | 3d | 6.412394 | .04555594 |
| 4 | 4d | 4.549288 | .05457304 |
| 5 | 5d | 10.487552 | -.00055114 |
| 6 | 4d | 41.829686 | .00001414 |
| ORB.ENERGY,a.u. | -1.615300 | ||
| NORM | 1.000000 | < R > | 2.808196 | < R2 > | 9.068300 | < 1/R > | .480981 | < 1/R**2 > | .397307 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 5.361704 | 1.20470497 |
| 2 | 3p | 6.325209 | -.27801693 |
| 3 | 2p | 12.181414 | .07109225 |
| 4 | 4p | 14.643820 | .01216227 |
| 5 | 5p | 2.765138 | -.00057411 |
| 6 | 4p | 3.104450 | .00096211 |
| 7 | 4p | 65.686402 | .00001879 |
| ORB.ENERGY,a.u. | -11.533000 | ||
| NORM | 1.000000 | < R > | .420385 | < R2 > | .217726 | < 1/R > | 3.069106 | < 1/R**2 > | 13.041606 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.879530 | .38213694 |
| 2 | 2s | 6.657812 | -.83777799 |
| 3 | 3s | 5.956002 | -.30429057 |
| 4 | 4s | 18.233175 | .00466669 |
| 5 | 3s | 19.187129 | .00673736 |
| 6 | 5s | 35.048714 | .00050410 |
| 7 | 5s | 5.327471 | -.00409524 |
| 8 | 4s | 3.960850 | .00135103 |
| 9 | 3s | 3.587216 | -.00021332 |
| 10 | 2s | 89.258121 | .00000539 |
| ORB.ENERGY,a.u. | -12.649000 | ||
| NORM | 1.000000 | < R > | .462830 | < R2 > | .252884 | < 1/R > | 3.158548 | < 1/R**2 > | 40.910013 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.178710 | .92260035 |
| 2 | 1s | 22.237411 | .07365646 |
| 3 | 2s | 9.343317 | .02083315 |
| 4 | 3s | 11.628063 | -.02138228 |
| 5 | 4s | 14.469065 | .01062679 |
| 6 | 5s | 38.495278 | .00077250 |
| 7 | 4s | 88.439642 | -.00003257 |
| ORB.ENERGY,a.u. | -95.404000 |
| NORM | 1.000000 | < R > | .097010 | < R2 > | .012641 | < 1/R > | 15.580687 | < 1/R**2 > | 489.500151 |
Total Energy= -378.88320049 a.u.
Kinetic Energy= 378.89983178 a.u.
Potential Energy= -757.78303227 a.u.
Virial Ratio = -1.99995611