(1s 2 2s 2 2p 6 3s 2 3p 1 3d 1 ) 3 D P +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3232.
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 | .765069 | 1.17851854 |
| 2 | 4d | .880648 | -.28423619 |
| 3 | 3d | 1.921988 | .33541359 |
| 4 | 4d | 2.354458 | -.15949067 |
| 5 | 5d | 4.599301 | -.01214192 |
| 6 | 3d | 7.002191 | .00397935 |
| ORB.ENERGY,a.u. | -.261670 | ||
| NORM | 1.000000 | < R > | 4.032575 | < R2 > | 19.412740 | < 1/R > | .310167 | < 1/R**2 > | .129278 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 3.905693 | .30460442 |
| 2 | 2p | 1.353098 | -.74941266 |
| 3 | 3p | 1.855901 | -.33365037 |
| 4 | 2p | 7.762894 | .10868188 |
| 5 | 3p | 11.068138 | -.01050987 |
| 6 | 4p | 1.328610 | -.03448542 |
| 7 | 5p | 18.943429 | .00104801 |
| 8 | 5p | 1.208416 | .01701196 |
| ORB.ENERGY,a.u. | -.704340 | ||
| NORM | 1.000000 | < R > | 2.014328 | < R2 > | 4.693574 | < 1/R > | .655135 | < 1/R**2 > | .948238 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 4.432470 | -.16677342 |
| 2 | 1s | 10.788784 | .17202907 |
| 3 | 1s | 51.935061 | .00011458 |
| 4 | 2s | 4.766209 | -.26778938 |
| 5 | 3s | 1.962294 | .85954473 |
| 6 | 4s | 3.385556 | .19509738 |
| 7 | 3s | 30.936418 | -.00066393 |
| 8 | 5s | 1.708343 | .03947146 |
| 9 | 4s | .727158 | -.00010647 |
| ORB.ENERGY,a.u. | -1.069600 | ||
| NORM | 1.000000 | < R > | 1.792604 | < R2 > | 3.688878 | < 1/R > | .748423 | < 1/R**2 > | 3.184005 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 7.924508 | .47493541 |
| 2 | 3p | 6.071020 | .49851183 |
| 3 | 4p | 4.807984 | .12605069 |
| 4 | 5p | 3.080148 | .00322423 |
| 5 | 2p | 15.367700 | .00811798 |
| 6 | 4p | 26.417462 | -.00068407 |
| 7 | 3p | 32.756079 | -.00008221 |
| 8 | 3p | .903033 | .00012943 |
| ORB.ENERGY,a.u. | -5.700400 | ||
| NORM | 1.000000 | < R > | .482936 | < R2 > | .291196 | < 1/R > | 2.708464 | < 1/R**2 > | 10.298856 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.195979 | .36019280 |
| 2 | 2s | 5.444978 | -.77639595 |
| 3 | 3s | 4.880393 | -.17106933 |
| 4 | 5s | 24.076146 | .00150538 |
| 5 | 2s | 6.755897 | -.17539227 |
| 6 | 3s | 15.634980 | .00742910 |
| 7 | 4s | 3.708718 | -.00387231 |
| 8 | 4s | 28.337867 | .00132705 |
| 9 | 5s | 1.560379 | -.00006070 |
| ORB.ENERGY,a.u. | -7.776800 | ||
| NORM | 1.000000 | < R > | .514743 | < R2 > | .314647 | < 1/R > | 2.836453 | < 1/R**2 > | 33.158516 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 14.560889 | 1.01529135 |
| 2 | 2s | 19.684623 | -.02550180 |
| 3 | 3s | 11.158557 | .01966423 |
| 4 | 4s | 51.148598 | -.00002072 |
| 5 | 4s | 29.798625 | .00126855 |
| 6 | 2s | 59.827088 | .00003380 |
| 7 | 5s | 13.216964 | -.00537166 |
| 8 | 3s | 6.718837 | .00075599 |
| 9 | 4s | 1.615503 | -.00000303 |
| ORB.ENERGY,a.u. | -79.654000 |
| NORM | 1.000000 | < R > | .103794 | < R2 > | .014485 | < 1/R > | 14.574480 | < 1/R**2 > | 428.648326 |
Total Energy= -339.91579503 a.u.
Kinetic Energy= 339.90695014 a.u.
Potential Energy= -679.82274518 a.u.
Virial Ratio = -2.00002602