(1s 2 2s 2 2p 6 3s 2 3p 4 3d 1 ) 2 F Cl 0
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2332.
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 | .351001 | 1.17322884 |
| 2 | 4d | .438063 | -.19808530 |
| 3 | 3d | 1.385971 | .32212489 |
| 4 | 4d | 1.728953 | -.35333311 |
| 5 | 5d | 2.073996 | .11412976 |
| 6 | 3d | 6.401604 | .00211588 |
| 7 | 4d | 18.817693 | .00003686 |
| ORB.ENERGY,a.u. | -.217130 | ||
| NORM | 1.000000 | < R > | 9.626069 | < R2 > | 108.429619 | < 1/R > | .128336 | < 1/R**2 > | .023255 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 3.583282 | .82903639 |
| 2 | 2p | 1.873423 | -1.07225294 |
| 3 | 3p | 4.237262 | -.38054187 |
| 4 | 2p | 9.696489 | .08039312 |
| 5 | 3p | 16.194479 | -.00240238 |
| 6 | 4p | 1.789894 | -.14161763 |
| 7 | 5p | 2.001125 | -.04006120 |
| 8 | 5p | 46.860870 | -.00004165 |
| 9 | 3p | 1.107231 | -.02093468 |
| ORB.ENERGY,a.u. | -.592220 | ||
| NORM | 1.000000 | < R > | 1.710394 | < R2 > | 3.436778 | < 1/R > | .782291 | < 1/R**2 > | 1.354428 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 1.185678 | .79304501 |
| 2 | 1s | 9.575503 | .16722342 |
| 3 | 2s | 5.069409 | -.64393110 |
| 4 | 3s | 2.567517 | .46035915 |
| 5 | 4s | 5.001450 | .04057728 |
| 6 | 2s | 9.828704 | -.15334539 |
| 7 | 2s | 16.833914 | -.00694331 |
| 8 | 5s | 1.664898 | -.04622316 |
| 9 | 4s | 29.035639 | .00053673 |
| ORB.ENERGY,a.u. | -1.213500 | ||
| NORM | 1.000000 | < R > | 1.507179 | < R2 > | 2.620761 | < 1/R > | .901429 | < 1/R**2 > | 4.715373 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.397977 | .46610156 |
| 2 | 3p | 7.267663 | .51304182 |
| 3 | 4p | 5.781579 | .11689048 |
| 4 | 5p | 3.739931 | .00318768 |
| 5 | 2p | 19.419530 | .00433970 |
| 6 | 5p | 37.749543 | -.00021212 |
| 7 | 3p | 1.470667 | .00044924 |
| 8 | 4p | 103.665951 | .00000331 |
| 9 | 3p | 29.382563 | -.00015100 |
| ORB.ENERGY,a.u. | -7.865700 | ||
| NORM | 1.000000 | < R > | .405522 | < R2 > | .204074 | < 1/R > | 3.202531 | < 1/R**2 > | 14.285187 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.762011 | .37486986 |
| 2 | 2s | 6.932954 | -.76838770 |
| 3 | 3s | 6.440524 | -.16179808 |
| 4 | 4s | 28.156047 | .00174964 |
| 5 | 2s | 4.830124 | -.19791559 |
| 6 | 3s | 17.539149 | .00664808 |
| 7 | 4s | 2.936289 | -.00136110 |
| 8 | 5s | 1.513865 | -.00002630 |
| ORB.ENERGY,a.u. | -10.336000 | ||
| NORM | 1.000000 | < R > | .441496 | < R2 > | .230930 | < 1/R > | 3.315927 | < 1/R**2 > | 45.245790 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 16.577198 | 1.01112554 |
| 2 | 2s | 20.730606 | -.01850389 |
| 3 | 3s | 15.044193 | .01709802 |
| 4 | 4s | 62.502574 | -.00037543 |
| 5 | 4s | 8.163944 | .00126652 |
| 6 | 5s | 80.840250 | .00010690 |
| 7 | 5s | 8.243964 | -.00055027 |
| 8 | 2s | 28.331502 | -.00339263 |
| 9 | 2s | 166.079983 | .00000212 |
| 10 | 3s | 2.258604 | -.00002177 |
| ORB.ENERGY,a.u. | -104.100000 |
| NORM | 1.000000 | < R > | .091293 | < R2 > | .011199 | < 1/R > | 16.559986 | < 1/R**2 > | 552.994432 |
Total Energy= -459.10821494 a.u.
Kinetic Energy= 459.10635371 a.u.
Potential Energy= -918.21456865 a.u.
Virial Ratio = -2.00000405