(1s 2 2s 2 2p 6 3s 2 3p 1 5d 1 ) 3 P Si 0
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3152.
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 | 5d- electron | |
| 1 | 3d | .283188 | 1.10442401 |
| 2 | 4d | .201543 | -4.95109744 |
| 3 | 5d | .201903 | 4.59504222 |
| 4 | 3d | .908761 | .24479659 |
| 5 | 4d | 1.152965 | -.25477965 |
| 6 | 5d | 1.418616 | .07993955 |
| 7 | 3d | 5.119677 | .00125465 |
| ORB.ENERGY,a.u. | -.020603 | ||
| NORM | .999979 | < R > | 33.033994 | < R2 > | 1250.347130 | < 1/R > | .045092 | < 1/R**2 > | .005190 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 3.474616 | .24734397 |
| 2 | 2p | 1.041209 | -.83047686 |
| 3 | 3p | 1.589136 | -.24609556 |
| 4 | 2p | 7.043522 | .10045749 |
| 5 | 3p | 9.758412 | -.00963191 |
| 6 | 4p | .952911 | .00515772 |
| 7 | 4p | 25.195510 | -.00033313 |
| 8 | 5p | 75.826702 | -.00000911 |
| 9 | 5p | 1.042318 | .00203935 |
| ORB.ENERGY,a.u. | -.280830 | ||
| NORM | 1.000000 | < R > | 2.474453 | < R2 > | 7.127771 | < 1/R > | .528895 | < 1/R**2 > | .615558 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 5.838606 | -.14201413 |
| 2 | 1s | 9.521920 | .18628909 |
| 3 | 1s | 22.407333 | .00187173 |
| 4 | 2s | 4.351848 | -.28709804 |
| 5 | 3s | 1.702835 | .84956620 |
| 6 | 4s | 3.021543 | .16697459 |
| 7 | 5s | 1.548499 | .07181702 |
| 8 | 4s | 43.797964 | -.00007143 |
| ORB.ENERGY,a.u. | -.557120 | ||
| NORM | 1.000000 | < R > | 2.093299 | < R2 > | 5.048283 | < 1/R > | .634274 | < 1/R**2 > | 2.226424 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 3p | .849469 | .00011655 |
| 2 | 2p | 7.176935 | .48232552 |
| 3 | 3p | 5.436494 | .49328943 |
| 4 | 4p | 4.265901 | .12705685 |
| 5 | 5p | 2.749173 | .00337326 |
| 6 | 2p | 14.231880 | .00945146 |
| 7 | 5p | 31.546840 | -.00045754 |
| 8 | 4p | 45.418585 | -.00008183 |
| ORB.ENERGY,a.u. | -4.129300 | ||
| NORM | 1.000000 | < R > | .535254 | < R2 > | .359442 | < 1/R > | 2.456944 | < 1/R**2 > | 8.523742 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 11.398898 | .35141753 |
| 2 | 2s | 4.934883 | -.77287144 |
| 3 | 3s | 4.398293 | -.16878902 |
| 4 | 4s | 21.974133 | .00177930 |
| 5 | 2s | 6.453937 | -.18123661 |
| 6 | 3s | 14.464130 | .01041257 |
| 7 | 4s | 3.415455 | -.00406479 |
| 8 | 4s | 61.716245 | -.00002051 |
| 9 | 5s | 1.693676 | -.00007792 |
| ORB.ENERGY,a.u. | -5.975800 | ||
| NORM | 1.000000 | < R > | .562536 | < R2 > | .376639 | < 1/R > | 2.592152 | < 1/R**2 > | 27.725589 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 13.577899 | 1.01499680 |
| 2 | 2s | 18.820662 | -.02466567 |
| 3 | 3s | 9.622412 | .02347133 |
| 4 | 4s | 48.621472 | -.00008124 |
| 5 | 4s | 27.354728 | .00097346 |
| 6 | 2s | 69.809678 | .00001918 |
| 7 | 5s | 11.890681 | -.00876339 |
| 8 | 3s | 2.583826 | .00063325 |
| 9 | 4s | 2.957955 | -.00051823 |
| ORB.ENERGY,a.u. | -68.001000 |
| NORM | 1.000000 | < R > | .111427 | < R2 > | .016699 | < 1/R > | 13.581448 | < 1/R**2 > | 372.394528 |
Total Energy= -288.59448656 a.u.
Kinetic Energy= 288.59370485 a.u.
Potential Energy= -577.18819141 a.u.
Virial Ratio = -2.00000271