(1s 2 2s 2 2p 1 5p 1 ) 3 D S 10+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3251.
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 | 5p- electron | |
| 1 | 2p | 5.387662 | .34768445 |
| 2 | 3p | 2.497621 | -3.52651513 |
| 3 | 4p | 2.275391 | 9.57642220 |
| 4 | 5p | 2.277816 | -6.85956284 |
| 5 | 2p | 10.630235 | .02291233 |
| 6 | 5p | 4.426314 | -.18043722 |
| 7 | 5p | 35.108635 | -.00043961 |
| 8 | 4p | 54.140174 | -.00007198 |
| ORB.ENERGY,a.u. | -2.570400 | ||
| NORM | .999998 | < R > | 3.127893 | < R2 > | 11.003022 | < 1/R > | .462554 | < 1/R**2 > | .744121 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 6.677378 | 1.08031098 |
| 2 | 3p | 8.303028 | -.09462547 |
| 3 | 2p | 15.346013 | .01410674 |
| 4 | 5p | 16.852035 | .00246248 |
| 5 | 4p | 31.307750 | -.00075791 |
| 6 | 5p | 6.509883 | .00209136 |
| 7 | 5p | 95.439424 | -.00001651 |
| ORB.ENERGY,a.u. | -20.303000 | ||
| NORM | 1.000000 | < R > | .367224 | < R2 > | .163131 | < 1/R > | 3.439382 | < 1/R**2 > | 15.991504 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.756399 | .37943753 |
| 2 | 2s | 6.118244 | -.81201665 |
| 3 | 3s | 8.814631 | -.28427136 |
| 4 | 4s | 29.844027 | .00131248 |
| 5 | 5s | 17.074117 | -.00970349 |
| 6 | 5s | 6.767032 | .01760268 |
| ORB.ENERGY,a.u. | -19.943000 | ||
| NORM | 1.000000 | < R > | .424197 | < R2 > | .210485 | < 1/R > | 3.461914 | < 1/R**2 > | 48.454586 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.171262 | .93504003 |
| 2 | 1s | 23.889076 | .06218924 |
| 3 | 2s | 14.587918 | .02456380 |
| 4 | 3s | 23.371543 | -.00851666 |
| 5 | 4s | 19.403211 | -.01182518 |
| 6 | 5s | 41.075402 | .00068427 |
| 7 | 5s | 8.547976 | .00003950 |
| 8 | 3s | 68.787779 | -.00004005 |
| ORB.ENERGY,a.u. | -106.510000 |
| NORM | 1.000000 | < R > | .096368 | < R2 > | .012437 | < 1/R > | 15.646601 | < 1/R**2 > | 492.712199 |
Total Energy= -318.94142778 a.u.
Kinetic Energy= 318.95251348 a.u.
Potential Energy= -637.89394125 a.u.
Virial Ratio = -1.99996524