(1s 2 2s 2 2p 6 3s 2 3p 2 3d 1 ) 4 P S +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 4132.
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 | .781701 | 1.17399244 |
| 2 | 4d | .899240 | -.31338745 |
| 3 | 3d | 1.931396 | .47374100 |
| 4 | 4d | 2.355313 | -.32413027 |
| 5 | 5d | 2.796594 | .06758968 |
| 6 | 3d | 6.858296 | .00696552 |
| 7 | 5d | 4.167583 | -.00386681 |
| ORB.ENERGY,a.u. | -.423010 | ||
| NORM | 1.000000 | < R > | 3.805724 | < R2 > | 17.527605 | < 1/R > | .336008 | < 1/R**2 > | .156688 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 4.528310 | .31802255 |
| 2 | 2p | 1.423734 | -.76849644 |
| 3 | 3p | 2.214727 | -.33623839 |
| 4 | 2p | 8.910029 | .08809063 |
| 5 | 4p | 1.234227 | .01564410 |
| 6 | 3p | 17.056114 | -.00226674 |
| 7 | 4p | 14.222487 | -.00177172 |
| 8 | 5p | 93.873418 | .00000340 |
| ORB.ENERGY,a.u. | -.994800 | ||
| NORM | 1.000000 | < R > | 1.795070 | < R2 > | 3.738806 | < 1/R > | .739516 | < 1/R**2 > | 1.206724 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 7.851406 | -.12042561 |
| 2 | 1s | 11.290072 | .20956342 |
| 3 | 1s | 52.818142 | .00012897 |
| 4 | 2s | 5.249537 | -.38550258 |
| 5 | 3s | 2.253266 | .88491382 |
| 6 | 4s | 3.860976 | .15690899 |
| 7 | 5s | 2.015653 | .07011299 |
| 8 | 3s | 32.832503 | -.00062531 |
| 9 | 2s | .322096 | .00017630 |
| ORB.ENERGY,a.u. | -1.548400 | ||
| NORM | 1.000000 | < R > | 1.615327 | < R2 > | 2.997372 | < 1/R > | .836476 | < 1/R**2 > | 4.029759 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.080471 | .43006095 |
| 2 | 3p | 7.049689 | .50730966 |
| 3 | 4p | 5.662683 | .16632778 |
| 4 | 5p | 4.134238 | .00826554 |
| 5 | 2p | 26.924249 | .00118641 |
| 6 | 3p | 27.546031 | .00066052 |
| 7 | 4p | 1.739974 | .00050412 |
| 8 | 5p | 46.880088 | -.00002669 |
| ORB.ENERGY,a.u. | -7.085200 | ||
| NORM | 1.000000 | < R > | .440600 | < R2 > | .241537 | < 1/R > | 2.956784 | < 1/R**2 > | 12.219721 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.998405 | .36731185 |
| 2 | 2s | 6.343473 | -.76578531 |
| 3 | 3s | 5.377508 | -.16500048 |
| 4 | 4s | 25.701406 | .00193931 |
| 5 | 2s | 5.210438 | -.19278085 |
| 6 | 3s | 16.766989 | .00695469 |
| 7 | 4s | 3.571399 | -.00308560 |
| 8 | 5s | 1.425615 | -.00004520 |
| 9 | 5s | 50.021217 | .00002596 |
| 10 | 2s | 97.585225 | .00000080 |
| ORB.ENERGY,a.u. | -9.396800 | ||
| NORM | 1.000000 | < R > | .475044 | < R2 > | .267595 | < 1/R > | 3.077642 | < 1/R**2 > | 39.002529 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.564071 | 1.01356536 |
| 2 | 2s | 18.189311 | -.01500866 |
| 3 | 3s | 14.038804 | .01726933 |
| 4 | 4s | 62.752616 | -.00036222 |
| 5 | 4s | 6.702521 | .00184964 |
| 6 | 5s | 82.552291 | .00011424 |
| 7 | 5s | 7.143320 | -.00117910 |
| 8 | 2s | 23.690702 | -.00961078 |
| 9 | 2s | 218.047827 | .00000075 |
| 10 | 3s | 5.339136 | .00001275 |
| ORB.ENERGY,a.u. | -91.855000 |
| NORM | 1.000000 | < R > | .097142 | < R2 > | .012684 | < 1/R > | 15.567373 | < 1/R**2 > | 488.851172 |
Total Energy= -396.61755250 a.u.
Kinetic Energy= 396.60130559 a.u.
Potential Energy= -793.21885809 a.u.
Virial Ratio = -2.00004097