(1s 2 2s 2 2p 1 4p 1 ) 3 D S 10+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3241.
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 | 4p- electron | |
| 1 | 2p | 7.125288 | .32946533 |
| 2 | 3p | 3.148735 | -.81801673 |
| 3 | 5p | 3.166419 | 1.32324923 |
| 4 | 4p | 4.511738 | -.40777045 |
| 5 | 5p | 9.046985 | .03707673 |
| 6 | 4p | 22.347418 | -.00275537 |
| 7 | 5p | 2.778784 | .26622993 |
| 8 | 5p | 50.588069 | -.00026821 |
| 9 | 4p | 78.378119 | -.00005253 |
| ORB.ENERGY,a.u. | -4.085800 | ||
| NORM | 1.000000 | < R > | 1.938826 | < R2 > | 4.253730 | < 1/R > | .732832 | < 1/R**2 > | 1.487214 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 6.680170 | 1.08071628 |
| 2 | 3p | 8.310150 | -.09631751 |
| 3 | 2p | 15.212497 | .01429496 |
| 4 | 5p | 16.311502 | .00307071 |
| 5 | 4p | 31.432662 | -.00080212 |
| 6 | 5p | 6.714367 | .00288804 |
| 7 | 5p | 96.295701 | -.00001768 |
| ORB.ENERGY,a.u. | -20.083000 | ||
| NORM | 1.000000 | < R > | .367179 | < R2 > | .163116 | < 1/R > | 3.440160 | < 1/R**2 > | 15.999511 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.757333 | .37906021 |
| 2 | 2s | 6.115798 | -.81153383 |
| 3 | 3s | 8.823282 | -.28416517 |
| 4 | 4s | 29.638678 | .00141387 |
| 5 | 5s | 17.002159 | -.00924236 |
| 6 | 5s | 6.737499 | .01615229 |
| 7 | 4s | 3.030838 | .00026323 |
| ORB.ENERGY,a.u. | -19.943000 | ||
| NORM | 1.000000 | < R > | .424560 | < R2 > | .210867 | < 1/R > | 3.458831 | < 1/R**2 > | 48.375202 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.171001 | .93525362 |
| 2 | 1s | 23.849693 | .06221771 |
| 3 | 2s | 14.355205 | .02465477 |
| 4 | 3s | 23.455609 | -.00855955 |
| 5 | 4s | 19.223823 | -.01219004 |
| 6 | 5s | 42.131996 | .00069533 |
| 7 | 3s | 75.954720 | -.00002728 |
| ORB.ENERGY,a.u. | -106.510000 |
| NORM | 1.000000 | < R > | .096376 | < R2 > | .012440 | < 1/R > | 15.645671 | < 1/R**2 > | 492.665597 |
Total Energy= -320.44173841 a.u.
Kinetic Energy= 320.46608233 a.u.
Potential Energy= -640.90782075 a.u.
Virial Ratio = -1.99992404