(1s 2 2s 2 2p 6 3s 2 3p 2 3d 1 ) 4 D S +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 4232.
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 | .912770 | 1.13147717 |
| 2 | 4d | 1.042121 | -.40979939 |
| 3 | 3d | 1.946262 | .63801265 |
| 4 | 4d | 2.389292 | -.39660086 |
| 5 | 5d | 2.854728 | .10184035 |
| 6 | 3d | 6.741654 | .01085255 |
| 7 | 5d | 47.387704 | .00000693 |
| ORB.ENERGY,a.u. | -.477010 | ||
| NORM | 1.000001 | < R > | 2.920770 | < R2 > | 10.457926 | < 1/R > | .436843 | < 1/R**2 > | .256830 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 4.468775 | .30064404 |
| 2 | 2p | 1.354397 | -.72129051 |
| 3 | 3p | 2.243270 | -.43407538 |
| 4 | 2p | 8.742095 | .09178022 |
| 5 | 4p | 2.755878 | .06183169 |
| 6 | 3p | 12.645355 | -.00484004 |
| 7 | 4p | 29.744039 | -.00026860 |
| 8 | 5p | 90.129365 | -.00000647 |
| ORB.ENERGY,a.u. | -.994800 | ||
| NORM | 1.000000 | < R > | 1.844245 | < R2 > | 3.970855 | < 1/R > | .721095 | < 1/R**2 > | 1.148689 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 7.766858 | -.12019335 |
| 2 | 1s | 11.291022 | .20713177 |
| 3 | 1s | 54.687578 | .00011445 |
| 4 | 2s | 5.241489 | -.37997923 |
| 5 | 3s | 2.238906 | .87463426 |
| 6 | 4s | 3.877008 | .16122702 |
| 7 | 5s | 1.992468 | .07875548 |
| 8 | 3s | 32.951396 | -.00064578 |
| 9 | 4s | 111.984282 | -.00000180 |
| ORB.ENERGY,a.u. | -1.548400 | ||
| NORM | 1.000000 | < R > | 1.628290 | < R2 > | 3.050517 | < 1/R > | .829930 | < 1/R**2 > | 3.963747 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.078506 | .43037847 |
| 2 | 3p | 7.049641 | .50702004 |
| 3 | 4p | 5.664812 | .16620265 |
| 4 | 5p | 4.174872 | .00813911 |
| 5 | 2p | 26.891521 | .00119213 |
| 6 | 3p | 27.576430 | .00065922 |
| 7 | 4p | 1.910536 | .00039704 |
| 8 | 5p | 47.631793 | -.00002594 |
| ORB.ENERGY,a.u. | -7.085200 | ||
| NORM | 1.000000 | < R > | .440475 | < R2 > | .241367 | < 1/R > | 2.957382 | < 1/R**2 > | 12.223998 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.998191 | .36733448 |
| 2 | 2s | 6.344210 | -.76584066 |
| 3 | 3s | 5.376734 | -.16500685 |
| 4 | 4s | 25.805754 | .00191260 |
| 5 | 2s | 5.210138 | -.19277570 |
| 6 | 3s | 16.774493 | .00702096 |
| 7 | 4s | 3.562256 | -.00311738 |
| 8 | 5s | 1.533565 | -.00006037 |
| 9 | 5s | 52.767008 | .00001781 |
| 10 | 2s | 86.089684 | .00000133 |
| ORB.ENERGY,a.u. | -9.396800 | ||
| NORM | 1.000000 | < R > | .475038 | < R2 > | .267596 | < 1/R > | 3.077737 | < 1/R**2 > | 39.005064 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.564165 | 1.01356360 |
| 2 | 2s | 18.184377 | -.01500753 |
| 3 | 3s | 14.041095 | .01726637 |
| 4 | 4s | 62.773458 | -.00036274 |
| 5 | 4s | 6.699978 | .00185183 |
| 6 | 5s | 82.587539 | .00011427 |
| 7 | 5s | 7.140685 | -.00117941 |
| 8 | 2s | 23.691407 | -.00961089 |
| 9 | 2s | 222.061092 | .00000074 |
| 10 | 3s | 5.199003 | .00001273 |
| ORB.ENERGY,a.u. | -91.855000 |
| NORM | 1.000000 | < R > | .097141 | < R2 > | .012683 | < 1/R > | 15.567500 | < 1/R**2 > | 488.857532 |
Total Energy= -396.61602961 a.u.
Kinetic Energy= 396.65568252 a.u.
Potential Energy= -793.27171213 a.u.
Virial Ratio = -1.99990003