(1s 2 2s 2 2p 6 3s 2 3p 1 3d 1 ) 3 P S 2+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3132.
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 | 1.221000 | 1.17761429 |
| 2 | 4d | 1.403869 | -.34814729 |
| 3 | 3d | 2.583473 | .38211944 |
| 4 | 4d | 3.159317 | -.15006867 |
| 5 | 5d | 5.756934 | -.01552395 |
| 6 | 3d | 8.050813 | .00580462 |
| ORB.ENERGY,a.u. | -.629070 | ||
| NORM | 1.000000 | < R > | 2.422326 | < R2 > | 7.025025 | < 1/R > | .512968 | < 1/R**2 > | .344600 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 4.536682 | .32830368 |
| 2 | 2p | 1.600430 | -.56516746 |
| 3 | 3p | 2.087282 | -.58416785 |
| 4 | 2p | 8.917950 | .09138738 |
| 5 | 3p | 14.036794 | -.00358458 |
| 6 | 4p | 2.244185 | .08707031 |
| 7 | 5p | 1.943384 | -.04797977 |
| 8 | 4p | 32.180210 | -.00013513 |
| ORB.ENERGY,a.u. | -1.255200 | ||
| NORM | 1.000000 | < R > | 1.745025 | < R2 > | 3.527966 | < 1/R > | .763103 | < 1/R**2 > | 1.288562 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 2.923265 | -.27585134 |
| 2 | 1s | 11.687236 | .17136525 |
| 3 | 1s | 58.914982 | .00008354 |
| 4 | 2s | 5.715568 | -.21851494 |
| 5 | 3s | 2.288130 | .91296670 |
| 6 | 4s | 3.972523 | .20535301 |
| 7 | 3s | 35.295715 | -.00060239 |
| 8 | 5s | 2.073348 | .04344507 |
| 9 | 4s | 59.084794 | .00003051 |
| ORB.ENERGY,a.u. | -1.708600 | ||
| NORM | 1.000000 | < R > | 1.576295 | < R2 > | 2.843819 | < 1/R > | .857905 | < 1/R**2 > | 4.253167 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 19.961548 | .00291663 |
| 2 | 2p | 8.927054 | .44625135 |
| 3 | 3p | 6.899295 | .50756137 |
| 4 | 5p | 3.772028 | .00480110 |
| 5 | 4p | 5.505424 | .14641102 |
| 6 | 5p | 22.662121 | -.00016807 |
| 7 | 4p | 29.080436 | -.00035638 |
| 8 | 3p | 5.576654 | .00281079 |
| 9 | 4p | 1.540781 | .00019168 |
| ORB.ENERGY,a.u. | -7.544900 | ||
| NORM | 1.000000 | < R > | .440131 | < R2 > | .240957 | < 1/R > | 2.959313 | < 1/R**2 > | 12.238285 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.009992 | .36724877 |
| 2 | 2s | 6.305323 | -.76621534 |
| 3 | 3s | 5.319573 | -.16190376 |
| 4 | 4s | 23.650274 | .00247779 |
| 5 | 2s | 5.339618 | -.19450808 |
| 6 | 3s | 17.854000 | .00547048 |
| 7 | 4s | 3.541594 | -.00192440 |
| 8 | 5s | 45.501436 | .00011406 |
| ORB.ENERGY,a.u. | -9.849800 | ||
| NORM | 1.000000 | < R > | .474471 | < R2 > | .266875 | < 1/R > | 3.081232 | < 1/R**2 > | 39.086174 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.555089 | 1.01449676 |
| 2 | 2s | 20.543012 | -.02542039 |
| 3 | 3s | 12.095860 | .02044302 |
| 4 | 4s | 16.286545 | -.00018746 |
| 5 | 4s | 31.389265 | .00163512 |
| 6 | 2s | 66.794115 | .00001853 |
| 7 | 5s | 14.518193 | -.00546791 |
| 8 | 3s | 6.588293 | .00045231 |
| 9 | 4s | 3.405360 | -.00001125 |
| ORB.ENERGY,a.u. | -92.338000 |
| NORM | 1.000000 | < R > | .097133 | < R2 > | .012681 | < 1/R > | 15.568291 | < 1/R**2 > | 488.895931 |
Total Energy= -395.71879160 a.u.
Kinetic Energy= 395.70723760 a.u.
Potential Energy= -791.42602920 a.u.
Virial Ratio = -2.00002920