(1s 2 2s 2 2p 6 3s 2 3p 2 3d 1 ) 2 F S +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2332.
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 | .726161 | 1.15719296 |
| 2 | 4d | .858042 | -.22920610 |
| 3 | 3d | 1.968112 | .32545822 |
| 4 | 4d | 2.318874 | -.23900959 |
| 5 | 5d | 2.659330 | .05399432 |
| 6 | 3d | 6.769056 | .00566636 |
| 7 | 5d | 13.918014 | -.00007516 |
| ORB.ENERGY,a.u. | -.397760 | ||
| NORM | 1.000000 | < R > | 4.395848 | < R2 > | 23.000250 | < 1/R > | .286336 | < 1/R**2 > | .113460 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 4.509343 | .32275813 |
| 2 | 2p | 1.448671 | -.75789630 |
| 3 | 3p | 2.203481 | -.34915491 |
| 4 | 2p | 8.887699 | .08998075 |
| 5 | 4p | 1.247545 | .01461850 |
| 6 | 3p | 13.939977 | -.00367089 |
| 7 | 4p | 32.395202 | -.00012564 |
| ORB.ENERGY,a.u. | -.994800 | ||
| NORM | 1.000000 | < R > | 1.779687 | < R2 > | 3.670615 | < 1/R > | .745955 | < 1/R**2 > | 1.227782 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 7.828458 | -.12058427 |
| 2 | 1s | 11.286947 | .20985791 |
| 3 | 1s | 49.924586 | .00015341 |
| 4 | 2s | 5.247052 | -.38727554 |
| 5 | 3s | 2.261609 | .88659942 |
| 6 | 4s | 3.852606 | .15553618 |
| 7 | 5s | 2.053069 | .06671509 |
| 8 | 3s | 32.512661 | -.00060439 |
| 9 | 2s | .850627 | .00212839 |
| ORB.ENERGY,a.u. | -1.548400 | ||
| NORM | 1.000000 | < R > | 1.609490 | < R2 > | 2.973386 | < 1/R > | .839400 | < 1/R**2 > | 4.059119 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.080684 | .43000175 |
| 2 | 3p | 7.049662 | .50735372 |
| 3 | 4p | 5.662760 | .16634321 |
| 4 | 5p | 4.139833 | .00825005 |
| 5 | 2p | 26.917983 | .00118716 |
| 6 | 3p | 27.543902 | .00066064 |
| 7 | 4p | 1.759294 | .00048011 |
| 8 | 5p | 46.951749 | -.00002681 |
| ORB.ENERGY,a.u. | -7.085200 | ||
| NORM | 1.000000 | < R > | .440613 | < R2 > | .241546 | < 1/R > | 2.956671 | < 1/R**2 > | 12.218782 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.998638 | .36729315 |
| 2 | 2s | 6.343240 | -.76577352 |
| 3 | 3s | 5.377933 | -.16498811 |
| 4 | 4s | 25.726688 | .00193863 |
| 5 | 2s | 5.210341 | -.19277562 |
| 6 | 3s | 16.757379 | .00696157 |
| 7 | 4s | 3.585573 | -.00309007 |
| 8 | 5s | 1.395929 | -.00004019 |
| 9 | 5s | 50.434033 | .00002476 |
| 10 | 2s | 96.489871 | .00000082 |
| ORB.ENERGY,a.u. | -9.396800 | ||
| NORM | 1.000000 | < R > | .475051 | < R2 > | .267601 | < 1/R > | 3.077575 | < 1/R**2 > | 39.000844 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.564029 | 1.01356623 |
| 2 | 2s | 18.191517 | -.01500930 |
| 3 | 3s | 14.037829 | .01727050 |
| 4 | 4s | 62.745243 | -.00036196 |
| 5 | 4s | 6.703499 | .00184876 |
| 6 | 5s | 82.537666 | .00011421 |
| 7 | 5s | 7.144410 | -.00117895 |
| 8 | 2s | 23.690350 | -.00961066 |
| 9 | 2s | 216.305281 | .00000076 |
| 10 | 3s | 5.412981 | .00001276 |
| ORB.ENERGY,a.u. | -91.855000 |
| NORM | 1.000000 | < R > | .097142 | < R2 > | .012684 | < 1/R > | 15.567317 | < 1/R**2 > | 488.848427 |
Total Energy= -396.60694673 a.u.
Kinetic Energy= 396.57588557 a.u.
Potential Energy= -793.18283229 a.u.
Virial Ratio = -2.00007832