(1s 2 2s 2 2p 1 4d 1 ) 3 D Ne 4+
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 | 1.492944 | 1.32690607 |
| 2 | 4d | 1.260415 | -1.77361997 |
| 3 | 3d | 4.276482 | .02305737 |
| 4 | 5d | 2.403448 | -.05055968 |
| 5 | 4d | 25.076801 | .00002916 |
| ORB.ENERGY,a.u. | -.807490 | ||
| NORM | .999999 | < R > | 4.034814 | < R2 > | 18.674576 | < 1/R > | .330603 | < 1/R**2 > | .181821 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 3.535086 | .87571008 |
| 2 | 2p | 5.538239 | .14662929 |
| 3 | 2p | 11.408111 | .00829805 |
| 4 | 3p | 4.347265 | -.01205076 |
| 5 | 4p | 1.844725 | .00145689 |
| 6 | 4p | 18.057409 | -.00065363 |
| ORB.ENERGY,a.u. | -5.453200 | ||
| NORM | 1.000000 | < R > | .663006 | < R2 > | .535344 | < 1/R > | 1.921268 | < 1/R**2 > | 5.046199 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 8.898760 | .32300025 |
| 2 | 2s | 3.352564 | -.79335140 |
| 3 | 3s | 5.263524 | -.27117282 |
| 4 | 4s | 18.226777 | .00228086 |
| 5 | 5s | 10.322657 | -.01539130 |
| 6 | 5s | 3.781979 | .02235425 |
| 7 | 4s | 38.295807 | .00003794 |
| ORB.ENERGY,a.u. | -6.198000 | ||
| NORM | 1.000000 | < R > | .739553 | < R2 > | .642201 | < 1/R > | 1.959546 | < 1/R**2 > | 15.561952 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 3.651655 | .00045046 |
| 2 | 1s | 9.271360 | .89165290 |
| 3 | 1s | 13.710823 | .10449020 |
| 4 | 2s | 7.497743 | .01478754 |
| 5 | 3s | 10.868544 | -.00734062 |
| 6 | 4s | 18.677368 | .00417556 |
| 7 | 5s | 10.282532 | -.00182752 |
| 8 | 5s | 36.997297 | .00007778 |
| ORB.ENERGY,a.u. | -38.512000 |
| NORM | 1.000000 | < R > | .156626 | < R2 > | .032935 | < 1/R > | 9.655379 | < 1/R**2 > | 188.301368 |
Total Energy= -116.72088373 a.u.
Kinetic Energy= 116.71835076 a.u.
Potential Energy= -233.43923449 a.u.
Virial Ratio = -2.00002170