(1s 2 2s 2 2p 6 3s 2 3p 1 3d 1 ) 1 D S 2+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 1232.
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 | 1.281425 | 1.16916503 |
| 2 | 4d | 1.438973 | -.34629067 |
| 3 | 3d | 2.605582 | .37509701 |
| 4 | 4d | 3.185737 | -.14663483 |
| 5 | 5d | 5.745777 | -.01507296 |
| 6 | 3d | 7.973126 | .00643754 |
| ORB.ENERGY,a.u. | -.693950 | ||
| NORM | 1.000000 | < R > | 2.296793 | < R2 > | 6.277224 | < 1/R > | .536404 | < 1/R**2 > | .372707 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 4.560744 | .32221822 |
| 2 | 2p | 1.608107 | -.52828121 |
| 3 | 3p | 2.092666 | -.58438285 |
| 4 | 2p | 8.951259 | .08962195 |
| 5 | 3p | 14.377038 | -.00331191 |
| 6 | 4p | 2.081891 | .06109045 |
| 7 | 5p | 1.966398 | -.05548447 |
| 8 | 4p | 32.302057 | -.00011231 |
| ORB.ENERGY,a.u. | -1.255200 | ||
| NORM | 1.000000 | < R > | 1.743994 | < R2 > | 3.517975 | < 1/R > | .761541 | < 1/R**2 > | 1.278710 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 3.040514 | -.27730888 |
| 2 | 1s | 11.651705 | .17407109 |
| 3 | 1s | 60.892910 | .00007946 |
| 4 | 2s | 5.649232 | -.21439474 |
| 5 | 3s | 2.297458 | .91479874 |
| 6 | 4s | 3.990662 | .19058177 |
| 7 | 3s | 34.454800 | -.00059191 |
| 8 | 5s | 2.101853 | .05120926 |
| ORB.ENERGY,a.u. | -1.708600 | ||
| NORM | 1.000000 | < R > | 1.579731 | < R2 > | 2.856829 | < 1/R > | .855867 | < 1/R**2 > | 4.231115 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 19.511149 | .00323489 |
| 2 | 2p | 8.915494 | .44666612 |
| 3 | 3p | 6.902012 | .50708807 |
| 4 | 5p | 3.914924 | .00526639 |
| 5 | 4p | 5.528200 | .14842008 |
| 6 | 5p | 28.462888 | -.00019329 |
| 7 | 4p | 32.513847 | -.00023328 |
| 8 | 3p | 8.557293 | -.00004118 |
| 9 | 4p | 1.651508 | .00016379 |
| ORB.ENERGY,a.u. | -7.544900 | ||
| NORM | 1.000000 | < R > | .440087 | < R2 > | .240890 | < 1/R > | 2.959481 | < 1/R**2 > | 12.239394 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.009865 | .36723903 |
| 2 | 2s | 6.305296 | -.76621184 |
| 3 | 3s | 5.318038 | -.16192492 |
| 4 | 4s | 23.621200 | .00247818 |
| 5 | 2s | 5.340036 | -.19450699 |
| 6 | 3s | 17.860844 | .00547389 |
| 7 | 4s | 3.535680 | -.00195344 |
| 8 | 5s | 45.398979 | .00011604 |
| ORB.ENERGY,a.u. | -9.849800 | ||
| NORM | 1.000000 | < R > | .474497 | < R2 > | .266911 | < 1/R > | 3.081095 | < 1/R**2 > | 39.083131 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.555101 | 1.01449643 |
| 2 | 2s | 20.542900 | -.02542006 |
| 3 | 3s | 12.096094 | .02044250 |
| 4 | 4s | 16.284532 | -.00018748 |
| 5 | 4s | 31.389121 | .00163514 |
| 6 | 2s | 66.793468 | .00001853 |
| 7 | 5s | 14.518779 | -.00546761 |
| 8 | 3s | 6.587743 | .00045242 |
| 9 | 4s | 3.397875 | -.00001122 |
| ORB.ENERGY,a.u. | -92.338000 |
| NORM | 1.000000 | < R > | .097133 | < R2 > | .012681 | < 1/R > | 15.568304 | < 1/R**2 > | 488.896607 |
Total Energy= -395.71754757 a.u.
Kinetic Energy= 395.77220167 a.u.
Potential Energy= -791.48974923 a.u.
Virial Ratio = -1.99986191