(1s 2 2s 2 2p 6 3s 2 3p 2 3d 1 ) 4 D P 0
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 | .374438 | 1.28345816 |
| 2 | 4d | .450223 | -.38244801 |
| 3 | 3d | 1.221863 | .51180610 |
| 4 | 4d | 1.559755 | -.42980047 |
| 5 | 5d | 1.932002 | .12209031 |
| 6 | 3d | 5.917862 | .00333797 |
| 7 | 4d | 28.575037 | .00000413 |
| ORB.ENERGY,a.u. | -.188340 | ||
| NORM | 1.000000 | < R > | 8.152345 | < R2 > | 81.277311 | < 1/R > | .162681 | < 1/R**2 > | .039977 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 4.115716 | .25346168 |
| 2 | 2p | .961285 | -.99285427 |
| 3 | 3p | 2.043278 | -.30582066 |
| 4 | 2p | 8.090725 | .08563353 |
| 5 | 4p | 1.182497 | .27284648 |
| 6 | 3p | 12.141252 | -.00474980 |
| 7 | 4p | 29.887723 | -.00015416 |
| 8 | 5p | .522054 | -.00167842 |
| ORB.ENERGY,a.u. | -.495490 | ||
| NORM | 1.000000 | < R > | 2.157928 | < R2 > | 5.455469 | < 1/R > | .612664 | < 1/R**2 > | .828741 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 4.403130 | -.17625892 |
| 2 | 1s | 10.692610 | .17080047 |
| 3 | 1s | 41.193652 | .00023287 |
| 4 | 2s | 4.729061 | -.24435969 |
| 5 | 3s | 1.908514 | .84265747 |
| 6 | 4s | 3.425712 | .19352928 |
| 7 | 3s | 29.333449 | -.00057978 |
| 8 | 5s | 1.673046 | .06432014 |
| 9 | 2s | .242766 | .00026796 |
| ORB.ENERGY,a.u. | -.939560 | ||
| NORM | 1.000000 | < R > | 1.853223 | < R2 > | 3.962517 | < 1/R > | .723363 | < 1/R**2 > | 2.956702 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 8.371999 | .42821009 |
| 2 | 3p | 6.500488 | .49491147 |
| 3 | 2p | 20.150878 | .00249391 |
| 4 | 4p | 5.240921 | .18065379 |
| 5 | 5p | 4.037798 | .01284279 |
| 6 | 3p | 38.223753 | .00006646 |
| 7 | 4p | 78.819218 | -.00000236 |
| 8 | 3p | 1.591740 | .00091861 |
| ORB.ENERGY,a.u. | -5.331600 | ||
| NORM | 1.000000 | < R > | .483311 | < R2 > | .291705 | < 1/R > | 2.706796 | < 1/R**2 > | 10.287729 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.199012 | .35970069 |
| 2 | 2s | 5.442871 | -.77693389 |
| 3 | 3s | 4.836383 | -.17192518 |
| 4 | 4s | 24.181152 | .00199387 |
| 5 | 2s | 6.741152 | -.17619031 |
| 6 | 3s | 15.386126 | .00878457 |
| 7 | 5s | 3.705181 | -.00240997 |
| 8 | 5s | 1.590835 | -.00009455 |
| 9 | 5s | 51.270611 | .00002884 |
| 10 | 2s | 43.198530 | .00001014 |
| ORB.ENERGY,a.u. | -7.415300 | ||
| NORM | 1.000000 | < R > | .515291 | < R2 > | .315407 | < 1/R > | 2.833608 | < 1/R**2 > | 33.097571 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 5s | 18.454671 | -.00021972 |
| 2 | 1s | 14.570410 | 1.01426103 |
| 3 | 2s | 21.105555 | -.02188168 |
| 4 | 3s | 11.321611 | .01689843 |
| 5 | 4s | 20.119194 | -.00094937 |
| 6 | 5s | 17.688628 | .00342762 |
| 7 | 5s | 62.380327 | -.00003186 |
| 8 | 4s | 12.074264 | -.00660227 |
| 9 | 2s | 54.219819 | .00013082 |
| 10 | 3s | 7.508451 | .00141352 |
| ORB.ENERGY,a.u. | -79.274000 |
| NORM | 1.000000 | < R > | .103801 | < R2 > | .014487 | < 1/R > | 14.573905 | < 1/R**2 > | 428.622278 |
Total Energy= -340.40785241 a.u.
Kinetic Energy= 340.41119973 a.u.
Potential Energy= -680.81905214 a.u.
Virial Ratio = -1.99999017