(1s 2 2s 2 2p 5 3d 1 ) 3 F S 6+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3332.
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 | 2.467879 | 1.13793968 |
| 2 | 3d | 6.181539 | .05515029 |
| 3 | 4d | 2.946978 | -.16645579 |
| 4 | 5d | 9.091959 | -.00459905 |
| 5 | 4d | 28.579398 | .00005581 |
| 6 | 3d | 38.339406 | .00000930 |
| ORB.ENERGY,a.u. | -2.880400 | ||
| NORM | 1.000000 | < R > | 1.366035 | < R2 > | 2.164893 | < 1/R > | .873793 | < 1/R**2 > | .949046 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 5.272679 | 1.21938144 |
| 2 | 3p | 6.142655 | -.30210768 |
| 3 | 2p | 11.917346 | .07955418 |
| 4 | 4p | 14.343269 | .01206116 |
| 5 | 5p | 3.793587 | .00097293 |
| 6 | 5p | 38.226768 | -.00012380 |
| ORB.ENERGY,a.u. | -11.098000 | ||
| NORM | 1.000000 | < R > | .421327 | < R2 > | .218951 | < 1/R > | 3.064858 | < 1/R**2 > | 13.013468 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.860290 | .38260049 |
| 2 | 2s | 6.662943 | -.83708247 |
| 3 | 3s | 5.958246 | -.30384437 |
| 4 | 4s | 17.920597 | .00417651 |
| 5 | 3s | 18.692679 | .00681053 |
| 6 | 5s | 33.691246 | .00060945 |
| 7 | 5s | 5.542546 | -.00593496 |
| 8 | 3s | 54.959377 | -.00004577 |
| ORB.ENERGY,a.u. | -12.649000 | ||
| NORM | 1.000000 | < R > | .463460 | < R2 > | .253712 | < 1/R > | 3.155036 | < 1/R**2 > | 40.830644 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.178895 | .92260062 |
| 2 | 1s | 22.237686 | .07365467 |
| 3 | 2s | 9.350562 | .02081531 |
| 4 | 3s | 11.633733 | -.02137191 |
| 5 | 4s | 14.470698 | .01062445 |
| 6 | 5s | 38.602888 | .00077578 |
| 7 | 4s | 88.097114 | -.00003126 |
| ORB.ENERGY,a.u. | -95.404000 |
| NORM | 1.000000 | < R > | .097008 | < R2 > | .012640 | < 1/R > | 15.580940 | < 1/R**2 > | 489.512826 |
Total Energy= -380.14771416 a.u.
Kinetic Energy= 380.16523480 a.u.
Potential Energy= -760.31294895 a.u.
Virial Ratio = -1.99995391