(1s 2 2s 2 2p 6 3s 2 3p 1 5d 1 ) 3 D P +
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 | .763281 | .54409409 |
| 2 | 4d | .407044 | -4.46073437 |
| 3 | 5d | .425747 | 4.66796300 |
| 4 | 3d | 1.850977 | .16730659 |
| 5 | 4d | 2.348398 | -.06804025 |
| 6 | 5d | 8.164649 | .00073055 |
| 7 | 3d | 6.711348 | .00292476 |
| ORB.ENERGY,a.u. | -.089422 | ||
| NORM | 1.000000 | < R > | 15.166498 | < R2 > | 263.358233 | < 1/R > | .098842 | < 1/R**2 > | .025829 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 3.874684 | .31384512 |
| 2 | 2p | 1.384556 | -.75630122 |
| 3 | 3p | 1.818593 | -.34874916 |
| 4 | 2p | 7.725964 | .11232032 |
| 5 | 3p | 11.007539 | -.01109565 |
| 6 | 4p | 1.294291 | -.01325974 |
| 7 | 5p | 19.008901 | .00106515 |
| 8 | 5p | 1.537809 | .00959384 |
| 9 | 3p | .186375 | .00030397 |
| ORB.ENERGY,a.u. | -.704340 | ||
| NORM | 1.000000 | < R > | 1.992568 | < R2 > | 4.590133 | < 1/R > | .662695 | < 1/R**2 > | .970475 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 4.246938 | -.19034944 |
| 2 | 1s | 10.722566 | .17792734 |
| 3 | 1s | 44.880036 | .00018514 |
| 4 | 2s | 4.737996 | -.25372863 |
| 5 | 3s | 1.979566 | .88049028 |
| 6 | 4s | 3.403747 | .18599622 |
| 7 | 3s | 29.849630 | -.00064476 |
| 8 | 5s | 1.798014 | .02437474 |
| ORB.ENERGY,a.u. | -1.069600 | ||
| NORM | 1.000000 | < R > | 1.772062 | < R2 > | 3.594139 | < 1/R > | .756491 | < 1/R**2 > | 3.255392 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 7.924438 | .47488550 |
| 2 | 3p | 6.070910 | .49854093 |
| 3 | 4p | 4.809194 | .12603985 |
| 4 | 5p | 3.126514 | .00313160 |
| 5 | 2p | 15.366212 | .00812256 |
| 6 | 4p | 26.421970 | -.00068369 |
| 7 | 3p | 32.747681 | -.00008224 |
| 8 | 3p | .967342 | .00006678 |
| ORB.ENERGY,a.u. | -5.700400 | ||
| NORM | 1.000000 | < R > | .482932 | < R2 > | .291167 | < 1/R > | 2.708374 | < 1/R**2 > | 10.298022 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.195378 | .36022389 |
| 2 | 2s | 5.445996 | -.77637070 |
| 3 | 3s | 4.880259 | -.17106655 |
| 4 | 5s | 24.144709 | .00152736 |
| 5 | 2s | 6.753381 | -.17542609 |
| 6 | 3s | 15.563729 | .00745444 |
| 7 | 4s | 3.770328 | -.00388191 |
| 8 | 4s | 28.501079 | .00132795 |
| 9 | 5s | 1.867459 | -.00005758 |
| ORB.ENERGY,a.u. | -7.776800 | ||
| NORM | 1.000000 | < R > | .514726 | < R2 > | .314617 | < 1/R > | 2.836505 | < 1/R**2 > | 33.159422 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 14.560853 | 1.01529179 |
| 2 | 2s | 19.685393 | -.02550234 |
| 3 | 3s | 11.157427 | .01966675 |
| 4 | 4s | 50.989490 | -.00002062 |
| 5 | 4s | 29.799893 | .00126852 |
| 6 | 2s | 59.823548 | .00003389 |
| 7 | 5s | 13.215184 | -.00537254 |
| 8 | 3s | 6.720802 | .00075553 |
| 9 | 4s | 1.676830 | -.00000321 |
| ORB.ENERGY,a.u. | -79.654000 |
| NORM | 1.000000 | < R > | .103795 | < R2 > | .014485 | < 1/R > | 14.574431 | < 1/R**2 > | 428.645967 |
Total Energy= -339.73575740 a.u.
Kinetic Energy= 339.73446624 a.u.
Potential Energy= -679.47022364 a.u.
Virial Ratio = -2.00000380