(1s 2 2s 2 2p 6 3s 2 4d 1 ) 2 D Si +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2242.
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 | 4d- electron | |
| 1 | 3d | .677593 | .83831143 |
| 2 | 4d | .524467 | -1.44399155 |
| 3 | 3d | 1.474817 | .29344408 |
| 4 | 4d | 1.822805 | -.14384285 |
| 5 | 5d | 3.588267 | -.00905501 |
| 6 | 3d | 5.859275 | .00399345 |
| ORB.ENERGY,a.u. | -.138040 | ||
| NORM | 1.000002 | < R > | 9.265606 | < R2 > | 99.259714 | < 1/R > | .150381 | < 1/R**2 > | .042419 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 6.237843 | -.10004656 |
| 2 | 1s | 9.961928 | .17057741 |
| 3 | 1s | 78.057680 | .00011035 |
| 4 | 2s | 4.550401 | -.31984719 |
| 5 | 3s | 1.703864 | .83349203 |
| 6 | 4s | 2.880270 | .22859653 |
| 7 | 5s | 41.910343 | -.00024747 |
| 8 | 2s | 58.118886 | .00023457 |
| 9 | 5s | 1.450290 | .00395567 |
| ORB.ENERGY,a.u. | -.961360 | ||
| NORM | 1.000000 | < R > | 1.997334 | < R2 > | 4.562363 | < 1/R > | .665238 | < 1/R**2 > | 2.473130 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 7.108134 | .48714866 |
| 2 | 3p | 5.418298 | .48544497 |
| 3 | 4p | 4.282852 | .12596418 |
| 4 | 5p | 2.903556 | .00318143 |
| 5 | 2p | 13.320774 | .01259397 |
| 6 | 5p | 28.757369 | -.00066798 |
| 7 | 4p | 38.075096 | -.00019424 |
| 8 | 2p | 85.498912 | .00000146 |
| ORB.ENERGY,a.u. | -4.476200 | ||
| NORM | 1.000000 | < R > | .534651 | < R2 > | .358465 | < 1/R > | 2.458914 | < 1/R**2 > | 8.535298 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 11.462287 | .34890006 |
| 2 | 2s | 4.946634 | -.76787175 |
| 3 | 3s | 4.406245 | -.17045602 |
| 4 | 3s | 19.341869 | .00628227 |
| 5 | 2s | 6.385039 | -.18248722 |
| 6 | 4s | 16.985117 | .00742207 |
| 7 | 5s | 49.146071 | -.00005870 |
| 8 | 4s | 3.676586 | -.00360565 |
| 9 | 2s | 49.569835 | .00006397 |
| ORB.ENERGY,a.u. | -6.353600 | ||
| NORM | 1.000000 | < R > | .561842 | < R2 > | .375582 | < 1/R > | 2.595135 | < 1/R**2 > | 27.784131 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 13.578287 | 1.01498746 |
| 2 | 2s | 18.787255 | -.02462612 |
| 3 | 3s | 9.556878 | .02362974 |
| 4 | 4s | 51.768151 | -.00009310 |
| 5 | 4s | 26.610988 | .00104151 |
| 6 | 2s | 85.752783 | .00000877 |
| 7 | 5s | 11.826160 | -.00906118 |
| 8 | 3s | 4.254046 | .00016931 |
| ORB.ENERGY,a.u. | -68.392000 |
| NORM | 1.000000 | < R > | .111420 | < R2 > | .016697 | < 1/R > | 13.581984 | < 1/R**2 > | 372.416983 |
Total Energy= -288.13494632 a.u.
Kinetic Energy= 288.13401902 a.u.
Potential Energy= -576.26896534 a.u.
Virial Ratio = -2.00000322