(1s 2 2s 2 2p 6 3s 2 3p 1 4p 1 ) 3 D S 2+
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 | .571613 | .44165182 |
| 2 | 5p | 1.276554 | .74137963 |
| 3 | 4p | 2.528005 | -.41099674 |
| 4 | 2p | 7.153919 | .10175105 |
| 5 | 5p | 4.738995 | -.10211133 |
| 6 | 3p | 10.981318 | -.00684717 |
| 7 | 3p | .452246 | -.10661248 |
| 8 | 4p | 32.958846 | -.00008257 |
| 9 | 5p | .452199 | .04854829 |
| 10 | 4p | .365585 | -.02582602 |
| ORB.ENERGY,a.u. | -.492170 | ||
| NORM | 1.000000 | < R > | 4.409835 | < R2 > | 21.681546 | < 1/R > | .291585 | < 1/R**2 > | .238687 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 4.531924 | .33209935 |
| 2 | 2p | 1.638904 | -.46043487 |
| 3 | 3p | 2.218355 | -.63661978 |
| 4 | 2p | 8.811022 | .10082945 |
| 5 | 3p | 13.002720 | -.00481054 |
| 6 | 4p | 28.752757 | -.00028892 |
| 7 | 5p | 1.226579 | .03698632 |
| 8 | 4p | 1.100565 | -.04582680 |
| 9 | 3p | 37.300862 | -.00003141 |
| ORB.ENERGY,a.u. | -1.255200 | ||
| NORM | 1.000000 | < R > | 1.669831 | < R2 > | 3.213223 | < 1/R > | .798214 | < 1/R**2 > | 1.408005 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 6.967288 | -.11025622 |
| 2 | 1s | 11.478710 | .19569908 |
| 3 | 1s | 55.517418 | .00011140 |
| 4 | 2s | 5.202027 | -.40121235 |
| 5 | 3s | 2.317540 | .93513685 |
| 6 | 4s | 3.797574 | .15323925 |
| 7 | 3s | 33.540024 | -.00062348 |
| 8 | 5s | 1.948539 | .01607106 |
| ORB.ENERGY,a.u. | -1.708600 | ||
| NORM | 1.000000 | < R > | 1.546213 | < R2 > | 2.727563 | < 1/R > | .874963 | < 1/R**2 > | 4.434134 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 19.521861 | .00325364 |
| 2 | 2p | 8.917687 | .44601747 |
| 3 | 3p | 6.903112 | .50752438 |
| 4 | 5p | 3.850867 | .00501495 |
| 5 | 4p | 5.525963 | .14883073 |
| 6 | 5p | 29.108800 | -.00015586 |
| 7 | 4p | 32.126805 | -.00022497 |
| 8 | 3p | .662454 | -.00015326 |
| ORB.ENERGY,a.u. | -7.544900 | ||
| NORM | 1.000000 | < R > | .440170 | < R2 > | .240955 | < 1/R > | 2.958747 | < 1/R**2 > | 12.233203 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.010331 | .36719144 |
| 2 | 2s | 6.304406 | -.76614184 |
| 3 | 3s | 5.325562 | -.16179147 |
| 4 | 4s | 23.931083 | .00245214 |
| 5 | 2s | 5.338126 | -.19446900 |
| 6 | 3s | 17.641462 | .00552928 |
| 7 | 4s | 3.776998 | -.00198330 |
| 8 | 5s | 46.524687 | .00010993 |
| 9 | 5s | 1.458211 | .00003357 |
| ORB.ENERGY,a.u. | -9.849800 | ||
| NORM | 1.000000 | < R > | .474485 | < R2 > | .266868 | < 1/R > | 3.080945 | < 1/R**2 > | 39.078390 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.554793 | 1.01450178 |
| 2 | 2s | 20.546598 | -.02542395 |
| 3 | 3s | 12.084984 | .02046649 |
| 4 | 4s | 16.202945 | -.00018796 |
| 5 | 4s | 31.362543 | .00163363 |
| 6 | 2s | 67.382405 | .00001811 |
| 7 | 5s | 14.495437 | -.00548022 |
| 8 | 3s | 6.559037 | .00045603 |
| 9 | 4s | 4.072386 | -.00001913 |
| ORB.ENERGY,a.u. | -92.338000 |
| NORM | 1.000000 | < R > | .097137 | < R2 > | .012682 | < 1/R > | 15.567892 | < 1/R**2 > | 488.876063 |
Total Energy= -395.55996481 a.u.
Kinetic Energy= 395.56928114 a.u.
Potential Energy= -791.12924595 a.u.
Virial Ratio = -1.99997645