(1s 2 2s 2 2p 3 5d 1 ) 3 D S 8+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3252.
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 | 5d- electron | |
| 1 | 3d | 2.342194 | 1.44751321 |
| 2 | 4d | 1.810708 | -5.59333092 |
| 3 | 5d | 1.805508 | 4.92351817 |
| 4 | 3d | 6.062296 | .03554325 |
| 5 | 4d | 26.140084 | .00010932 |
| 6 | 5d | 1.425899 | -.01670902 |
| 7 | 5d | 9.073211 | -.00899504 |
| 8 | 4d | 63.008932 | .00000805 |
| ORB.ENERGY,a.u. | -1.647800 | ||
| NORM | 1.000003 | < R > | 3.757049 | < R2 > | 16.040137 | < 1/R > | .372514 | < 1/R**2 > | .290225 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 6.259316 | 1.29903578 |
| 2 | 3p | 7.976966 | -.36831936 |
| 3 | 4p | 9.752722 | .06621063 |
| 4 | 5p | 34.112781 | -.00029507 |
| 5 | 4p | 3.610496 | .01272641 |
| 6 | 3p | 18.827705 | -.00327475 |
| 7 | 5p | 3.957053 | -.00929174 |
| ORB.ENERGY,a.u. | -16.071000 | ||
| NORM | 1.000000 | < R > | .389741 | < R2 > | .184995 | < 1/R > | 3.266625 | < 1/R**2 > | 14.559702 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.651639 | .41102871 |
| 2 | 2s | 6.879245 | -.86451160 |
| 3 | 3s | 6.575612 | -.29037145 |
| 4 | 4s | 26.927585 | .00195632 |
| 5 | 3s | 14.967831 | .01575891 |
| 6 | 5s | 6.551802 | -.00798622 |
| ORB.ENERGY,a.u. | -15.605000 | ||
| NORM | 1.000000 | < R > | .442796 | < R2 > | .230260 | < 1/R > | 3.307399 | < 1/R**2 > | 44.547058 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.176707 | .93715822 |
| 2 | 1s | 23.606278 | .06078898 |
| 3 | 2s | 13.670906 | .01848821 |
| 4 | 3s | 19.153767 | -.01478310 |
| 5 | 4s | 29.415047 | .00271753 |
| 6 | 5s | 54.881371 | .00008589 |
| 7 | 5s | 11.550287 | .00057059 |
| ORB.ENERGY,a.u. | -100.270000 |
| NORM | 1.000000 | < R > | .096733 | < R2 > | .012552 | < 1/R > | 15.608707 | < 1/R**2 > | 490.859710 |
Total Energy= -353.07343089 a.u.
Kinetic Energy= 353.05191848 a.u.
Potential Energy= -706.12534937 a.u.
Virial Ratio = -2.00006093