(1s 2 2s 2 2p 6 3s 2 3p 3 4d 1 ) 3 D S 0
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3242.
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 | 4d- electron | |
| 1 | 3d | .289113 | 1.34265622 |
| 2 | 4d | .247145 | -1.82099091 |
| 3 | 3d | 1.287946 | .09663938 |
| 4 | 4d | 1.562288 | -.07040898 |
| 5 | 5d | 3.049991 | -.00607840 |
| 6 | 3d | 6.302424 | .00076286 |
| ORB.ENERGY,a.u. | -.031567 | ||
| NORM | .999991 | < R > | 20.675492 | < R2 > | 490.466715 | < 1/R > | .064734 | < 1/R**2 > | .007207 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 4p | 2.733791 | -.11618785 |
| 2 | 2p | 6.016885 | .37270455 |
| 3 | 2p | 1.397460 | -.95830704 |
| 4 | 3p | 9.129770 | -.05254502 |
| 5 | 5p | 6.459259 | .06436145 |
| 6 | 4p | 26.699433 | -.00056734 |
| 7 | 5p | 75.290595 | -.00001198 |
| 8 | 3p | 36.894651 | -.00002967 |
| 9 | 3p | 1.871637 | -.00372469 |
| ORB.ENERGY,a.u. | -.331140 | ||
| NORM | 1.000000 | < R > | 1.880297 | < R2 > | 4.126674 | < 1/R > | .704917 | < 1/R**2 > | 1.093506 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 1.056914 | .55871180 |
| 2 | 1s | 12.590354 | .10235460 |
| 3 | 2s | 4.757888 | -.49796311 |
| 4 | 3s | 2.187870 | .54692278 |
| 5 | 4s | 3.807361 | .10172603 |
| 6 | 2s | 7.739584 | -.10062167 |
| 7 | 4s | 24.422767 | .00091575 |
| 8 | 2s | 24.353702 | -.00047397 |
| 9 | 5s | 1.454921 | -.02948846 |
| ORB.ENERGY,a.u. | -.897360 | ||
| NORM | 1.000000 | < R > | 1.659669 | < R2 > | 3.175813 | < 1/R > | .813242 | < 1/R**2 > | 3.792476 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 8.946100 | .44318457 |
| 2 | 3p | 6.916197 | .50873069 |
| 3 | 4p | 5.544691 | .15036806 |
| 4 | 5p | 4.023242 | .00650711 |
| 5 | 2p | 21.378098 | .00243223 |
| 6 | 3p | 49.771825 | .00002858 |
| 7 | 4p | 1.738379 | .00022599 |
| 8 | 5p | 60.835590 | .00001807 |
| ORB.ENERGY,a.u. | -6.523900 | ||
| NORM | 1.000000 | < R > | .440815 | < R2 > | .241761 | < 1/R > | 2.955408 | < 1/R**2 > | 12.209204 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.924504 | .37011055 |
| 2 | 2s | 6.883768 | -.73720945 |
| 3 | 3s | 6.024243 | -.38884307 |
| 4 | 4s | 4.885589 | -.02956133 |
| 5 | 3s | 15.824073 | .00936390 |
| 6 | 4s | 26.701177 | .00176022 |
| 7 | 5s | 2.569471 | -.00051274 |
| ORB.ENERGY,a.u. | -8.792300 | ||
| NORM | 1.000000 | < R > | .475535 | < R2 > | .268221 | < 1/R > | 3.074628 | < 1/R**2 > | 38.932687 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.563584 | 1.01357522 |
| 2 | 2s | 18.223972 | -.01501439 |
| 3 | 3s | 14.023105 | .01728988 |
| 4 | 4s | 62.617579 | -.00035965 |
| 5 | 4s | 6.671717 | .00185273 |
| 6 | 5s | 82.270929 | .00011292 |
| 7 | 5s | 7.108950 | -.00118493 |
| 8 | 2s | 23.677828 | -.00960520 |
| 9 | 2s | 212.580658 | .00000080 |
| 10 | 3s | 1.573667 | -.00001042 |
| ORB.ENERGY,a.u. | -91.231000 |
| NORM | 1.000000 | < R > | .097148 | < R2 > | .012686 | < 1/R > | 15.566710 | < 1/R**2 > | 488.819036 |
Total Energy= -397.20611975 a.u.
Kinetic Energy= 397.20476035 a.u.
Potential Energy= -794.41088010 a.u.
Virial Ratio = -2.00000342