(1s 2 2s 2 2p 6 3s 2 3p 2 3d 1 ) 2 P S +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2132.
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 | 3d- electron | |
| 1 | 3d | .842782 | 1.17980010 |
| 2 | 4d | .968980 | -.37248685 |
| 3 | 3d | 1.942063 | .56578429 |
| 4 | 4d | 2.376339 | -.37458017 |
| 5 | 5d | 2.852195 | .07696420 |
| 6 | 3d | 6.953563 | .00795767 |
| 7 | 5d | 4.313468 | -.00322442 |
| ORB.ENERGY,a.u. | -.447740 | ||
| NORM | 1.000000 | < R > | 3.370146 | < R2 > | 13.867431 | < 1/R > | .381040 | < 1/R**2 > | .199802 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 4.497321 | .31490346 |
| 2 | 2p | 1.419440 | -.76862164 |
| 3 | 3p | 2.207093 | -.34515505 |
| 4 | 2p | 8.861336 | .08904633 |
| 5 | 4p | 2.548858 | .01837908 |
| 6 | 3p | 13.750675 | -.00376776 |
| 7 | 4p | 32.229027 | -.00013532 |
| 8 | 5p | .656905 | -.00021336 |
| ORB.ENERGY,a.u. | -.994800 | ||
| NORM | 1.000000 | < R > | 1.815430 | < R2 > | 3.835927 | < 1/R > | .732045 | < 1/R**2 > | 1.183370 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 7.825484 | -.12031280 |
| 2 | 1s | 11.291618 | .20863146 |
| 3 | 1s | 54.158378 | .00011936 |
| 4 | 2s | 5.246397 | -.38329893 |
| 5 | 3s | 2.246919 | .88099760 |
| 6 | 4s | 3.869253 | .15855735 |
| 7 | 5s | 2.000971 | .07365977 |
| 8 | 3s | 32.979453 | -.00063270 |
| ORB.ENERGY,a.u. | -1.548400 | ||
| NORM | 1.000000 | < R > | 1.620956 | < R2 > | 3.020486 | < 1/R > | .833645 | < 1/R**2 > | 4.001281 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.079771 | .43018020 |
| 2 | 3p | 7.049669 | .50720407 |
| 3 | 4p | 5.663393 | .16628308 |
| 4 | 5p | 4.147063 | .00822543 |
| 5 | 2p | 26.912842 | .00118824 |
| 6 | 3p | 27.556778 | .00066005 |
| 7 | 4p | 1.765039 | .00046886 |
| 8 | 5p | 47.060853 | -.00002669 |
| ORB.ENERGY,a.u. | -7.085200 | ||
| NORM | 1.000000 | < R > | .440554 | < R2 > | .241475 | < 1/R > | 2.957011 | < 1/R**2 > | 12.221361 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.998280 | .36732233 |
| 2 | 2s | 6.343664 | -.76578593 |
| 3 | 3s | 5.377131 | -.16500955 |
| 4 | 4s | 25.665156 | .00193751 |
| 5 | 2s | 5.210504 | -.19277998 |
| 6 | 3s | 16.783273 | .00694692 |
| 7 | 4s | 3.564555 | -.00309656 |
| 8 | 5s | 1.457047 | -.00005137 |
| 9 | 5s | 49.441275 | .00002770 |
| 10 | 2s | 98.312169 | .00000080 |
| ORB.ENERGY,a.u. | -9.396800 | ||
| NORM | 1.000000 | < R > | .475042 | < R2 > | .267596 | < 1/R > | 3.077678 | < 1/R**2 > | 39.003493 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.564109 | 1.01356469 |
| 2 | 2s | 18.187294 | -.01500825 |
| 3 | 3s | 14.039749 | .01726808 |
| 4 | 4s | 62.761162 | -.00036244 |
| 5 | 4s | 6.701522 | .00185052 |
| 6 | 5s | 82.567531 | .00011425 |
| 7 | 5s | 7.142284 | -.00117921 |
| 8 | 2s | 23.691001 | -.00961081 |
| 9 | 2s | 219.633480 | .00000075 |
| 10 | 3s | 5.281895 | .00001274 |
| ORB.ENERGY,a.u. | -91.855000 |
| NORM | 1.000000 | < R > | .097141 | < R2 > | .012683 | < 1/R > | 15.567425 | < 1/R**2 > | 488.853788 |
Total Energy= -396.62083850 a.u.
Kinetic Energy= 396.62617565 a.u.
Potential Energy= -793.24701415 a.u.
Virial Ratio = -1.99998654