(1s 2 2s 2 2p 6 3s 2 3p 1 5d 1 ) 1 F P +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 1352.
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 | .689766 | .70643135 |
| 2 | 4d | .409768 | -4.33892263 |
| 3 | 5d | .396934 | 3.96495680 |
| 4 | 3d | 2.645077 | .05966202 |
| 5 | 4d | 3.762379 | -.01633499 |
| 6 | 5d | .737941 | .48190823 |
| 7 | 3d | 7.662593 | .00073532 |
| 8 | 4d | .177081 | -.00305084 |
| ORB.ENERGY,a.u. | -.080974 | ||
| NORM | 1.000002 | < R > | 16.776580 | < R2 > | 323.182478 | < 1/R > | .089273 | < 1/R**2 > | .019998 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 3.862032 | .31728237 |
| 2 | 2p | 1.394823 | -.75774517 |
| 3 | 3p | 1.814547 | -.35276298 |
| 4 | 2p | 7.720442 | .11333385 |
| 5 | 3p | 11.033767 | -.01107594 |
| 6 | 4p | .585948 | -.00356571 |
| 7 | 5p | 19.089322 | .00104356 |
| 8 | 5p | .448956 | .00194280 |
| ORB.ENERGY,a.u. | -.704340 | ||
| NORM | 1.000000 | < R > | 1.986294 | < R2 > | 4.560979 | < 1/R > | .665048 | < 1/R**2 > | .977790 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 4.243811 | -.19049543 |
| 2 | 1s | 10.722139 | .17798691 |
| 3 | 1s | 44.920874 | .00018521 |
| 4 | 2s | 4.739771 | -.25374289 |
| 5 | 3s | 1.980843 | .88059398 |
| 6 | 4s | 3.400389 | .18598852 |
| 7 | 3s | 29.803615 | -.00064928 |
| 8 | 5s | 1.779981 | .02454126 |
| 9 | 4s | .791505 | -.00030575 |
| ORB.ENERGY,a.u. | -1.069600 | ||
| NORM | 1.000000 | < R > | 1.771453 | < R2 > | 3.591703 | < 1/R > | .756803 | < 1/R**2 > | 3.258499 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 7.924459 | .47487408 |
| 2 | 3p | 6.070891 | .49855080 |
| 3 | 4p | 4.809188 | .12604191 |
| 4 | 5p | 3.123976 | .00313650 |
| 5 | 2p | 15.366337 | .00812252 |
| 6 | 4p | 26.421542 | -.00068365 |
| 7 | 3p | 32.753328 | -.00008224 |
| 8 | 3p | .956699 | .00007717 |
| ORB.ENERGY,a.u. | -5.700400 | ||
| NORM | 1.000000 | < R > | .482938 | < R2 > | .291174 | < 1/R > | 2.708347 | < 1/R**2 > | 10.297832 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.195318 | .36022553 |
| 2 | 2s | 5.445995 | -.77637199 |
| 3 | 3s | 4.880292 | -.17106616 |
| 4 | 5s | 24.146998 | .00152714 |
| 5 | 2s | 6.753344 | -.17542600 |
| 6 | 3s | 15.560386 | .00745478 |
| 7 | 4s | 3.774164 | -.00387740 |
| 8 | 4s | 28.497141 | .00132838 |
| 9 | 5s | 1.882412 | -.00005958 |
| ORB.ENERGY,a.u. | -7.776800 | ||
| NORM | 1.000000 | < R > | .514726 | < R2 > | .314615 | < 1/R > | 2.836500 | < 1/R**2 > | 33.159298 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 14.560844 | 1.01529203 |
| 2 | 2s | 19.685555 | -.02550262 |
| 3 | 3s | 11.157199 | .01966725 |
| 4 | 4s | 50.944249 | -.00002059 |
| 5 | 4s | 29.799825 | .00126852 |
| 6 | 2s | 59.815996 | .00003393 |
| 7 | 5s | 13.214766 | -.00537275 |
| 8 | 3s | 6.721224 | .00075546 |
| 9 | 4s | 1.699383 | -.00000326 |
| ORB.ENERGY,a.u. | -79.654000 |
| NORM | 1.000000 | < R > | .103795 | < R2 > | .014485 | < 1/R > | 14.574421 | < 1/R**2 > | 428.645475 |
Total Energy= -339.73493279 a.u.
Kinetic Energy= 339.72600875 a.u.
Potential Energy= -679.46094154 a.u.
Virial Ratio = -2.00002627