(1s 2 2s 2 2p 6 3s 2 3p 1 5d 1 ) 1 D P +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 1252.
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 | .930055 | .38045785 |
| 2 | 4d | .401650 | -4.84910962 |
| 3 | 5d | .435842 | 5.22010191 |
| 4 | 3d | 2.328713 | .17570567 |
| 5 | 4d | 3.227290 | -.14228249 |
| 6 | 5d | 4.034391 | .04622430 |
| 7 | 3d | .202498 | .03656138 |
| 8 | 4d | 20.514957 | .00002440 |
| 9 | 4d | .165183 | -.00618147 |
| ORB.ENERGY,a.u. | -.093735 | ||
| NORM | 1.000006 | < R > | 14.558376 | < R2 > | 240.662807 | < 1/R > | .098643 | < 1/R**2 > | .024700 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 3.864968 | .31540111 |
| 2 | 2p | 1.392472 | -.75687153 |
| 3 | 3p | 1.804513 | -.35276772 |
| 4 | 2p | 7.713436 | .11313259 |
| 5 | 3p | 10.984438 | -.01126083 |
| 6 | 4p | .692855 | -.00964800 |
| 7 | 5p | 19.002378 | .00107235 |
| 8 | 5p | .844185 | .01015686 |
| ORB.ENERGY,a.u. | -.704340 | ||
| NORM | 1.000000 | < R > | 1.989594 | < R2 > | 4.572845 | < 1/R > | .663348 | < 1/R**2 > | .971933 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 4.247241 | -.19036083 |
| 2 | 1s | 10.721039 | .17799384 |
| 3 | 1s | 44.817898 | .00018662 |
| 4 | 2s | 4.739336 | -.25378197 |
| 5 | 3s | 1.980019 | .88064516 |
| 6 | 4s | 3.401601 | .18587931 |
| 7 | 3s | 29.780695 | -.00064884 |
| 8 | 5s | 1.802562 | .02408823 |
| ORB.ENERGY,a.u. | -1.069600 | ||
| NORM | 1.000000 | < R > | 1.771600 | < R2 > | 3.591966 | < 1/R > | .756658 | < 1/R**2 > | 3.256786 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 7.924426 | .47488583 |
| 2 | 3p | 6.070927 | .49853718 |
| 3 | 4p | 4.809408 | .12603635 |
| 4 | 5p | 3.136520 | .00311369 |
| 5 | 2p | 15.366071 | .00812318 |
| 6 | 4p | 26.422812 | -.00068360 |
| 7 | 3p | 32.748336 | -.00008224 |
| 8 | 3p | 1.005329 | .00005858 |
| ORB.ENERGY,a.u. | -5.700400 | ||
| NORM | 1.000000 | < R > | .482927 | < R2 > | .291156 | < 1/R > | 2.708384 | < 1/R**2 > | 10.298066 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.195316 | .36022458 |
| 2 | 2s | 5.445995 | -.77637158 |
| 3 | 3s | 4.880121 | -.17106904 |
| 4 | 5s | 24.140954 | .00152648 |
| 5 | 2s | 6.753397 | -.17542616 |
| 6 | 3s | 15.564016 | .00745416 |
| 7 | 4s | 3.770689 | -.00388208 |
| 8 | 4s | 28.489614 | .00132846 |
| 9 | 5s | 1.877633 | -.00005612 |
| ORB.ENERGY,a.u. | -7.776800 | ||
| NORM | 1.000000 | < R > | .514729 | < R2 > | .314621 | < 1/R > | 2.836490 | < 1/R**2 > | 33.159103 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 14.560850 | 1.01529191 |
| 2 | 2s | 19.685423 | -.02550248 |
| 3 | 3s | 11.157367 | .01966689 |
| 4 | 4s | 50.980442 | -.00002061 |
| 5 | 4s | 29.799910 | .00126852 |
| 6 | 2s | 59.821495 | .00003390 |
| 7 | 5s | 13.215086 | -.00537259 |
| 8 | 3s | 6.720857 | .00075552 |
| 9 | 4s | 1.683994 | -.00000323 |
| ORB.ENERGY,a.u. | -79.654000 |
| NORM | 1.000000 | < R > | .103795 | < R2 > | .014485 | < 1/R > | 14.574428 | < 1/R**2 > | 428.645832 |
Total Energy= -339.73587042 a.u.
Kinetic Energy= 339.73879589 a.u.
Potential Energy= -679.47466631 a.u.
Virial Ratio = -1.99999139